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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_RNA_Mfold_sim-772471ef/inputs/seq.fa: 1 curr_seq: _UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAUGGUAUGCUGUGUGGUAUGGGGUGGCGUGCUCU 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 35 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: 180 n_atoms_counter: 180 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..(..........)..))))))).._ nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 35.000000 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: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 0.950000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.000000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.050000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.100000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.150000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.200000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.250000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_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: 1 Temperature: 1.350000 Total energy: 175.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 175.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.331510 (E_RNA) where: Base-Base interactions energy: -1.456 where: short stacking energy: -1.456 Base-Backbone interact. energy: -0.000 local terms energy: -129.875656 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 307.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -268.108476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.108476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587445 (E_RNA) where: Base-Base interactions energy: -180.268 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.266 local terms energy: -94.053662 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 6.479 (S_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: -242.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.937695 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.341 local terms energy: -102.991657 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 8.832 (S_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: -248.784179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.784179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.593547 (E_RNA) where: Base-Base interactions energy: -163.932 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.125 local terms energy: -97.536515 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -242.154781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.154781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.266643 (E_RNA) where: Base-Base interactions energy: -149.172 where: short stacking energy: -83.626 Base-Backbone interact. energy: -0.748 local terms energy: -96.346181 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 4.112 (S_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: -215.721049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.721049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.374820 (E_RNA) where: Base-Base interactions energy: -139.984 where: short stacking energy: -68.699 Base-Backbone interact. energy: 0.333 local terms energy: -79.724219 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 3.654 (S_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: -194.464861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.464861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185577 (E_RNA) where: Base-Base interactions energy: -118.307 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.393 local terms energy: -89.485962 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -219.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.726211 (E_RNA) where: Base-Base interactions energy: -132.569 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.837 local terms energy: -91.320580 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -203.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.313534 (E_RNA) where: Base-Base interactions energy: -140.555 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.507 local terms energy: -69.251229 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. 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: -169.644200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.644200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.582156 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -50.485 Base-Backbone interact. energy: 1.092 local terms energy: -77.702479 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 9.938 (S_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: -246.202842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.202842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.212883 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -75.263 Base-Backbone interact. energy: 1.904 local terms energy: -96.023694 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -307.273374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.273374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.839591 (E_RNA) where: Base-Base interactions energy: -188.308 where: short stacking energy: -88.163 Base-Backbone interact. energy: -0.140 local terms energy: -122.391954 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 3.566 (S_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: 3 Temperature: 0.950000 Total energy: -298.356645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.356645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.052020 (E_RNA) where: Base-Base interactions energy: -195.911 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.260 local terms energy: -108.880889 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -275.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.147928 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -82.234 Base-Backbone interact. energy: 0.408 local terms energy: -112.030822 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -254.196224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.196224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.372542 (E_RNA) where: Base-Base interactions energy: -166.322 where: short stacking energy: -97.317 Base-Backbone interact. energy: -0.444 local terms energy: -94.607277 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -223.603539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.603539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963375 (E_RNA) where: Base-Base interactions energy: -147.654 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.155 local terms energy: -78.153444 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 2.360 (S_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: -344.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918670 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.189 local terms energy: -102.530563 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.211 (S_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: -189.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.142466 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -67.761 Base-Backbone interact. energy: 0.195 local terms energy: -85.135464 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 14.575 (S_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: -247.628306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.628306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126552 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -76.112 Base-Backbone interact. energy: 0.745 local terms energy: -80.290936 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. 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: -224.338987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.338987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838290 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -60.586 Base-Backbone interact. energy: 1.085 local terms energy: -89.986202 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 2.499 (S_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: -247.744471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.744471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966874 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -66.312 Base-Backbone interact. energy: 2.496 local terms energy: -91.411739 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -339.438898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.011120 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.570 local terms energy: -114.435415 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 5.572 (S_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: 4 Temperature: 0.950000 Total energy: -297.735722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.009236 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.690 local terms energy: -112.361919 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -271.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.986111 (E_RNA) where: Base-Base interactions energy: -189.155 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.245 local terms energy: -86.586021 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -277.682051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.682051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779380 (E_RNA) where: Base-Base interactions energy: -172.882 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.739 local terms energy: -105.158721 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -332.249913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312599 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.131 local terms energy: -105.825780 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.063 (S_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: 4 Temperature: 1.150000 Total energy: -252.312289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.773229 (E_RNA) where: Base-Base interactions energy: -165.149 where: short stacking energy: -80.519 Base-Backbone interact. energy: -0.160 local terms energy: -93.464154 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -303.164813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.164813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.289173 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.692 local terms energy: -105.615033 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 3.124 (S_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: -180.470419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.470419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.477945 (E_RNA) where: Base-Base interactions energy: -93.917 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.620 local terms energy: -90.940965 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 5.008 (S_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: -277.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.395607 (E_RNA) where: Base-Base interactions energy: -183.775 where: short stacking energy: -81.007 Base-Backbone interact. energy: -1.198 local terms energy: -95.422400 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 2.980 (S_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: -266.881985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.569329 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -88.214 Base-Backbone interact. energy: -0.274 local terms energy: -88.812808 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. 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: -357.580457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.380709 (E_RNA) where: Base-Base interactions energy: -237.656 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.241 local terms energy: -125.483704 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 5.800 (S_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: -298.947624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.947624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.658983 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.966 local terms energy: -120.161082 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -342.587656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.587656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.951565 (E_RNA) where: Base-Base interactions energy: -219.717 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.532 local terms energy: -122.702909 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.364 (S_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: -356.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.117924 (E_RNA) where: Base-Base interactions energy: -238.251 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.285 local terms energy: -117.582007 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -297.774264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.774264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.762182 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.251 local terms energy: -109.923755 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.988 (S_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: -325.177648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.442214 (E_RNA) where: Base-Base interactions energy: -215.009 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.294 local terms energy: -110.138750 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -227.114564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.114564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.382711 (E_RNA) where: Base-Base interactions energy: -144.782 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.285 local terms energy: -84.316080 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -313.943342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.943342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959416 (E_RNA) where: Base-Base interactions energy: -212.810 where: short stacking energy: -95.373 Base-Backbone interact. energy: 0.714 local terms energy: -101.862983 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -204.040220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.040220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.765264 (E_RNA) where: Base-Base interactions energy: -132.724 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.731 local terms energy: -72.310481 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 1.725 (S_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: -273.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932908 (E_RNA) where: Base-Base interactions energy: -179.718 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.390 local terms energy: -94.824400 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. 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: -351.999111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.859124 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -111.857 Base-Backbone interact. energy: -0.613 local terms energy: -116.666451 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 5.860 (S_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: -301.343791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.343791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.982593 (E_RNA) where: Base-Base interactions energy: -189.543 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.144 local terms energy: -120.295081 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 8.639 (S_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: 6 Temperature: 1.000000 Total energy: -382.411222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.411222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.447080 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.408 local terms energy: -127.425552 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.036 (S_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: 6 Temperature: 1.050000 Total energy: -344.949006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.949006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120088 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.099 local terms energy: -104.484574 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.171 (S_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: -339.989017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.989017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.036037 (E_RNA) where: Base-Base interactions energy: -229.899 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.165 local terms energy: -109.971316 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -316.379806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.379806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.581133 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -96.444 Base-Backbone interact. energy: 2.398 local terms energy: -116.635105 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -358.256910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.804063 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.505 local terms energy: -113.101675 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.547 (S_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: 6 Temperature: 1.250000 Total energy: -240.823527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.823527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.876002 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.822 local terms energy: -90.519043 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. 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: -304.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.691741 (E_RNA) where: Base-Base interactions energy: -204.204 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.038 local terms energy: -100.449724 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -244.295263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.295263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.599031 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -72.511 Base-Backbone interact. energy: -0.120 local terms energy: -99.312901 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -349.640311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674734 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -113.519 Base-Backbone interact. energy: 0.495 local terms energy: -111.745573 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -386.628453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.628453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.785362 (E_RNA) where: Base-Base interactions energy: -261.255 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.090 local terms energy: -125.439849 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -301.043538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.024306 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.927 local terms energy: -117.461171 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 6.981 (S_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: 7 Temperature: 1.050000 Total energy: -363.760417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.760417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.953379 (E_RNA) where: Base-Base interactions energy: -237.729 where: short stacking energy: -116.194 Base-Backbone interact. energy: 0.204 local terms energy: -126.428604 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.193 (S_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: 7 Temperature: 1.100000 Total energy: -361.245062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.530498 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -112.599 Base-Backbone interact. energy: -0.065 local terms energy: -102.468742 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.285 (S_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: 7 Temperature: 1.150000 Total energy: -350.789735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194408 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -115.500 Base-Backbone interact. energy: -1.420 local terms energy: -108.973792 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.405 (S_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: 7 Temperature: 1.200000 Total energy: -311.888705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.426476 (E_RNA) where: Base-Base interactions energy: -203.338 where: short stacking energy: -89.700 Base-Backbone interact. energy: 1.941 local terms energy: -112.029360 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 1.538 (S_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: -313.686067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.686067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897477 (E_RNA) where: Base-Base interactions energy: -207.727 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.007 local terms energy: -106.163325 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.211 (S_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: 7 Temperature: 1.300000 Total energy: -281.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.734245 (E_RNA) where: Base-Base interactions energy: -181.025 where: short stacking energy: -78.856 Base-Backbone interact. energy: 0.944 local terms energy: -101.653196 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -253.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.077848 (E_RNA) where: Base-Base interactions energy: -173.652 where: short stacking energy: -81.307 Base-Backbone interact. energy: -1.129 local terms energy: -83.297293 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 4.094 (S_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: 8 Temperature: 0.900000 Total energy: -400.876250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.876250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.949980 (E_RNA) where: Base-Base interactions energy: -274.320 where: short stacking energy: -127.545 Base-Backbone interact. energy: -0.092 local terms energy: -126.538046 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -359.267584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.011966 (E_RNA) where: Base-Base interactions energy: -250.623 where: short stacking energy: -107.402 Base-Backbone interact. energy: 0.080 local terms energy: -113.469287 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -376.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.034244 (E_RNA) where: Base-Base interactions energy: -255.862 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.092 local terms energy: -121.080154 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -308.466933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.466933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.517729 (E_RNA) where: Base-Base interactions energy: -202.336 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.441 local terms energy: -108.740266 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 3.051 (S_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: 8 Temperature: 1.100000 Total energy: -345.449349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.449349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512430 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -103.479 Base-Backbone interact. energy: 0.040 local terms energy: -116.568206 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.063 (S_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: 8 Temperature: 1.150000 Total energy: -337.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506537 (E_RNA) where: Base-Base interactions energy: -235.134 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.264 local terms energy: -102.107903 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.460 (S_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: 8 Temperature: 1.200000 Total energy: -308.559622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.559622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.434071 (E_RNA) where: Base-Base interactions energy: -213.140 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.118 local terms energy: -96.176515 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -294.739187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.739187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826018 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.548 local terms energy: -100.719055 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.087 (S_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: 8 Temperature: 1.300000 Total energy: -304.107459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.284123 (E_RNA) where: Base-Base interactions energy: -199.712 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.378 local terms energy: -104.193986 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -256.786535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.786535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.004122 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -66.998 Base-Backbone interact. energy: 0.308 local terms energy: -79.095465 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 1.218 (S_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: 9 Temperature: 0.900000 Total energy: -416.674660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.674660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.841880 (E_RNA) where: Base-Base interactions energy: -280.131 where: short stacking energy: -124.662 Base-Backbone interact. energy: -1.103 local terms energy: -135.607614 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.167 (S_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: 9 Temperature: 0.950000 Total energy: -394.489187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.640420 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -131.725 Base-Backbone interact. energy: -1.912 local terms energy: -135.970364 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -348.008350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.008350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.024630 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.611 local terms energy: -125.657667 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 5.016 (S_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: 9 Temperature: 1.050000 Total energy: -359.932502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.932502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.393848 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.288 local terms energy: -121.821140 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -322.414518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.414518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488141 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.223 local terms energy: -102.491316 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.074 (S_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: 9 Temperature: 1.150000 Total energy: -327.193946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.436874 (E_RNA) where: Base-Base interactions energy: -219.006 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.160 local terms energy: -108.270715 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -335.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.280077 (E_RNA) where: Base-Base interactions energy: -223.526 where: short stacking energy: -101.508 Base-Backbone interact. energy: -1.588 local terms energy: -111.165690 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -300.548083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.548083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.916269 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -94.428 Base-Backbone interact. energy: -0.407 local terms energy: -105.777090 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.368 (S_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: 9 Temperature: 1.300000 Total energy: -291.106469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.106469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.200504 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -92.024 Base-Backbone interact. energy: -0.886 local terms energy: -94.001686 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -315.776677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.899911 (E_RNA) where: Base-Base interactions energy: -218.728 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.291 local terms energy: -96.881191 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.123 (S_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: 10 Temperature: 0.900000 Total energy: -411.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.035015 (E_RNA) where: Base-Base interactions energy: -277.744 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.098 local terms energy: -134.192694 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -395.319672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.319672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.738256 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.181 local terms energy: -137.385750 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.419 (S_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: 10 Temperature: 1.000000 Total energy: -390.790279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.946738 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.827 local terms energy: -128.025587 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.156 (S_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: 10 Temperature: 1.050000 Total energy: -340.183064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.183064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825884 (E_RNA) where: Base-Base interactions energy: -235.770 where: short stacking energy: -101.217 Base-Backbone interact. energy: 0.527 local terms energy: -109.582763 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 4.643 (S_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: 10 Temperature: 1.100000 Total energy: -351.057841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655812 (E_RNA) where: Base-Base interactions energy: -236.922 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.414 local terms energy: -114.320035 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.598 (S_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: 10 Temperature: 1.150000 Total energy: -326.173172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.480951 (E_RNA) where: Base-Base interactions energy: -221.001 where: short stacking energy: -105.360 Base-Backbone interact. energy: 0.512 local terms energy: -105.992286 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.308 (S_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: 10 Temperature: 1.200000 Total energy: -335.787792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.787792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032870 (E_RNA) where: Base-Base interactions energy: -213.884 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.010 local terms energy: -122.139076 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -310.458256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.458256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577338 (E_RNA) where: Base-Base interactions energy: -204.213 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.028 local terms energy: -106.336507 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -314.831743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.831743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.202403 (E_RNA) where: Base-Base interactions energy: -204.458 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.131 local terms energy: -110.613519 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.371 (S_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: 10 Temperature: 1.350000 Total energy: -264.252229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.252229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327760 (E_RNA) where: Base-Base interactions energy: -179.813 where: short stacking energy: -81.231 Base-Backbone interact. energy: -0.080 local terms energy: -84.435267 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -21.078 Dist. restrs. and SS energy: 0.076 (S_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: 11 Temperature: 0.900000 Total energy: -407.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.065148 (E_RNA) where: Base-Base interactions energy: -276.143 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.288 local terms energy: -131.634274 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.178 (S_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: 11 Temperature: 0.950000 Total energy: -397.813418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.813418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.847675 (E_RNA) where: Base-Base interactions energy: -282.221 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.048 local terms energy: -115.578338 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -387.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628712 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -127.046 Base-Backbone interact. energy: -1.438 local terms energy: -125.339461 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -369.138644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.138644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245314 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -121.275 Base-Backbone interact. energy: -0.011 local terms energy: -127.350311 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.107 (S_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: 11 Temperature: 1.100000 Total energy: -336.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.078302 (E_RNA) where: Base-Base interactions energy: -234.072 where: short stacking energy: -102.327 Base-Backbone interact. energy: 0.021 local terms energy: -107.026887 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -336.683293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.837066 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.562 local terms energy: -118.857285 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.154 (S_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: 11 Temperature: 1.200000 Total energy: -312.165043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028149 (E_RNA) where: Base-Base interactions energy: -207.983 where: short stacking energy: -87.194 Base-Backbone interact. energy: -2.475 local terms energy: -102.569914 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -338.106793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.160003 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.081 local terms energy: -114.572018 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -315.990897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.990897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.168842 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -100.489 Base-Backbone interact. energy: -1.041 local terms energy: -102.025768 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.178 (S_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: 11 Temperature: 1.350000 Total energy: -294.631680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.631680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.738722 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.379 local terms energy: -91.615587 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.107 (S_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: 12 Temperature: 0.900000 Total energy: -395.257699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.336264 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -125.715 Base-Backbone interact. energy: -1.200 local terms energy: -125.754194 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -395.557430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557430 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.177 local terms energy: -128.799228 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -38.695 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -393.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353163 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.001 local terms energy: -128.346210 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.174 (S_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: 12 Temperature: 1.050000 Total energy: -368.551519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.551519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.872099 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.394 local terms energy: -117.633271 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.321 (S_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: 12 Temperature: 1.100000 Total energy: -314.523154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.523154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.099045 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -102.896 Base-Backbone interact. energy: -0.175 local terms energy: -115.573923 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -324.064408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.064408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.339109 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -102.679 Base-Backbone interact. energy: 0.334 local terms energy: -119.634071 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -343.203482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.203482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.649260 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.719 local terms energy: -108.699027 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.446 (S_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: 12 Temperature: 1.250000 Total energy: -290.172427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.172427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360191 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -93.981 Base-Backbone interact. energy: -1.136 local terms energy: -88.912199 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.188 (S_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: 12 Temperature: 1.300000 Total energy: -334.178446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.178446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.460032 (E_RNA) where: Base-Base interactions energy: -214.984 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.485 local terms energy: -118.991657 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -308.317268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.317268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.668294 (E_RNA) where: Base-Base interactions energy: -209.415 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.592 local terms energy: -98.661405 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.351 (S_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: 13 Temperature: 0.900000 Total energy: -402.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.789482 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.228 local terms energy: -135.063543 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -395.758739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.758739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.797030 (E_RNA) where: Base-Base interactions energy: -264.027 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.297 local terms energy: -130.472131 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -381.278037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387488 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -133.687 Base-Backbone interact. energy: 1.091 local terms energy: -120.740442 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.109 (S_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: 13 Temperature: 1.050000 Total energy: -385.314353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.350578 (E_RNA) where: Base-Base interactions energy: -265.734 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.036 local terms energy: -119.580989 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.036 (S_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: 13 Temperature: 1.100000 Total energy: -329.513160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.513160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.800690 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.854 local terms energy: -112.216721 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -357.726055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.726055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.696024 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.047 local terms energy: -118.446014 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -321.255234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.255234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.448387 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -93.748 Base-Backbone interact. energy: -0.273 local terms energy: -108.154277 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.193 (S_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: 13 Temperature: 1.250000 Total energy: -320.266777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.266777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.441345 (E_RNA) where: Base-Base interactions energy: -217.056 where: short stacking energy: -106.784 Base-Backbone interact. energy: 1.428 local terms energy: -104.813101 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -289.298571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.298571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.179570 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.143 local terms energy: -98.560420 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -297.602814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.602814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.062062 (E_RNA) where: Base-Base interactions energy: -190.727 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.270 local terms energy: -107.064935 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.412629 (E_RNA) where: Base-Base interactions energy: -268.259 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.867 local terms energy: -129.287097 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.006 (S_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: 14 Temperature: 0.950000 Total energy: -393.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.767287 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.001 local terms energy: -128.410655 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -381.566513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.775196 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -119.533 Base-Backbone interact. energy: -0.997 local terms energy: -125.279100 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -366.594308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.594308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.624452 (E_RNA) where: Base-Base interactions energy: -247.731 where: short stacking energy: -117.688 Base-Backbone interact. energy: -1.107 local terms energy: -117.786422 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -341.117622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.247875 (E_RNA) where: Base-Base interactions energy: -231.325 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.882 local terms energy: -109.040869 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -327.452455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.452455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.794257 (E_RNA) where: Base-Base interactions energy: -225.416 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.035 local terms energy: -107.343688 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -337.009646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.009646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.062063 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.586 local terms energy: -111.812511 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -325.970949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.970949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.195040 (E_RNA) where: Base-Base interactions energy: -213.896 where: short stacking energy: -99.580 Base-Backbone interact. energy: 0.324 local terms energy: -112.622653 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -304.545862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.545862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.647301 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.557 local terms energy: -106.560829 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.101 (S_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: 14 Temperature: 1.350000 Total energy: -304.258670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.529203 (E_RNA) where: Base-Base interactions energy: -210.557 where: short stacking energy: -97.956 Base-Backbone interact. energy: -1.033 local terms energy: -92.939811 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -411.889987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.889987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.889987 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -133.036 Base-Backbone interact. energy: -0.004 local terms energy: -139.022542 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -404.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.571955 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.147 local terms energy: -137.640259 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -374.697211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.745731 (E_RNA) where: Base-Base interactions energy: -251.260 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.266 local terms energy: -123.219634 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.049 (S_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: 15 Temperature: 1.050000 Total energy: -359.486084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.486084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617010 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.032 local terms energy: -117.669862 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -355.904364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.904364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.424404 (E_RNA) where: Base-Base interactions energy: -239.291 where: short stacking energy: -116.718 Base-Backbone interact. energy: 0.147 local terms energy: -117.279928 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.520 (S_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: -359.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.573630 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.475 local terms energy: -106.932196 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -326.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668251 (E_RNA) where: Base-Base interactions energy: -223.881 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.133 local terms energy: -110.653694 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -299.628151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.628151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.763079 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -86.176 Base-Backbone interact. energy: -1.314 local terms energy: -98.826104 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -299.550326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.550326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.689490 (E_RNA) where: Base-Base interactions energy: -204.548 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.284 local terms energy: -94.857471 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.139 (S_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: 15 Temperature: 1.350000 Total energy: -289.802673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.802673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.816553 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.576 local terms energy: -90.848995 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -407.372825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.372825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.402052 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.324 local terms energy: -130.824353 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.029 (S_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: 16 Temperature: 0.950000 Total energy: -400.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460434 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -120.199 Base-Backbone interact. energy: -0.290 local terms energy: -134.930554 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.044 (S_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: 16 Temperature: 1.000000 Total energy: -379.511957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.662208 (E_RNA) where: Base-Base interactions energy: -254.257 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.295 local terms energy: -125.109660 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.150 (S_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: -373.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.101747 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -110.734 Base-Backbone interact. energy: -1.901 local terms energy: -126.199060 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -340.418025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.418025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496293 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -103.852 Base-Backbone interact. energy: -2.044 local terms energy: -116.913444 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.078 (S_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: 16 Temperature: 1.150000 Total energy: -361.477755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.477755 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -123.342 Base-Backbone interact. energy: -0.047 local terms energy: -110.643950 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -327.356811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.452545 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.531 local terms energy: -115.028272 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.096 (S_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: 16 Temperature: 1.250000 Total energy: -281.061926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.061926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.896730 (E_RNA) where: Base-Base interactions energy: -186.138 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.688 local terms energy: -101.070707 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -287.218888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.218888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.485789 (E_RNA) where: Base-Base interactions energy: -182.522 where: short stacking energy: -87.832 Base-Backbone interact. energy: 0.494 local terms energy: -105.457732 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -289.784671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.784671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.007008 (E_RNA) where: Base-Base interactions energy: -196.545 where: short stacking energy: -85.456 Base-Backbone interact. energy: 1.808 local terms energy: -95.269930 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -409.390958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.390958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.456392 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -122.776 Base-Backbone interact. energy: -1.241 local terms energy: -135.128987 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -404.497014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.497014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.603648 (E_RNA) where: Base-Base interactions energy: -279.678 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.189 local terms energy: -124.736027 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.107 (S_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: 17 Temperature: 1.000000 Total energy: -394.430618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431700 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.428 local terms energy: -130.475085 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -381.417251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536985 (E_RNA) where: Base-Base interactions energy: -258.861 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.555 local terms energy: -122.120402 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -347.677018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.677018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.862288 (E_RNA) where: Base-Base interactions energy: -231.274 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.228 local terms energy: -117.360344 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 1.185 (S_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: 17 Temperature: 1.150000 Total energy: -336.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.125889 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.093 local terms energy: -107.794290 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.088 (S_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: 17 Temperature: 1.200000 Total energy: -337.466411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.466411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475863 (E_RNA) where: Base-Base interactions energy: -230.268 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.027 local terms energy: -107.181068 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.009 (S_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: 17 Temperature: 1.250000 Total energy: -282.112531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.417992 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -89.066 Base-Backbone interact. energy: 0.261 local terms energy: -96.529143 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -302.813407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.813407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861461 (E_RNA) where: Base-Base interactions energy: -205.452 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.027 local terms energy: -97.382276 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -292.122285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.122285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.878534 (E_RNA) where: Base-Base interactions energy: -188.371 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.280 local terms energy: -104.227015 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -405.415733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.415733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.520481 (E_RNA) where: Base-Base interactions energy: -283.737 where: short stacking energy: -113.870 Base-Backbone interact. energy: -1.122 local terms energy: -120.661421 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -393.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.115719 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.005 local terms energy: -129.185816 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.289 (S_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: 18 Temperature: 1.000000 Total energy: -385.948505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.118665 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.973 local terms energy: -122.054082 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.170 (S_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: 18 Temperature: 1.050000 Total energy: -364.603838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.799238 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -124.764 Base-Backbone interact. energy: 0.107 local terms energy: -120.864438 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.195 (S_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: 18 Temperature: 1.100000 Total energy: -345.982609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.064094 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.187 local terms energy: -120.247028 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -340.218657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.243791 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -118.022 Base-Backbone interact. energy: -1.003 local terms energy: -109.814648 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.025 (S_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: -325.469996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.469996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687927 (E_RNA) where: Base-Base interactions energy: -209.357 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.870 local terms energy: -115.460579 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.218 (S_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: 18 Temperature: 1.250000 Total energy: -274.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.539103 (E_RNA) where: Base-Base interactions energy: -182.850 where: short stacking energy: -92.128 Base-Backbone interact. energy: 1.176 local terms energy: -93.865931 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -329.918777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.918777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.225454 (E_RNA) where: Base-Base interactions energy: -213.706 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.066 local terms energy: -116.453730 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -309.675505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.675505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862476 (E_RNA) where: Base-Base interactions energy: -213.049 where: short stacking energy: -96.578 Base-Backbone interact. energy: -0.103 local terms energy: -96.709750 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -414.722510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.722510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.723903 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -129.083 Base-Backbone interact. energy: -1.296 local terms energy: -128.705638 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.001 (S_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: 19 Temperature: 0.950000 Total energy: -409.516892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.545001 (E_RNA) where: Base-Base interactions energy: -275.763 where: short stacking energy: -127.506 Base-Backbone interact. energy: -0.477 local terms energy: -133.304870 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.028 (S_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: 19 Temperature: 1.000000 Total energy: -387.375718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.375718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.437233 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.875 local terms energy: -128.438883 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.062 (S_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: 19 Temperature: 1.050000 Total energy: -361.213707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.213707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.385360 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.045 local terms energy: -113.927376 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.172 (S_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: 19 Temperature: 1.100000 Total energy: -360.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832348 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.841 local terms energy: -121.592412 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.303 (S_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: 19 Temperature: 1.150000 Total energy: -336.396247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.396247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.454266 (E_RNA) where: Base-Base interactions energy: -227.271 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.326 local terms energy: -108.857607 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.058 (S_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: -345.015070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.015070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.074694 (E_RNA) where: Base-Base interactions energy: -234.282 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.217 local terms energy: -110.575097 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.060 (S_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: 19 Temperature: 1.250000 Total energy: -292.442644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.442644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.975516 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -93.050 Base-Backbone interact. energy: -0.602 local terms energy: -94.436479 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -289.044294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.044294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258118 (E_RNA) where: Base-Base interactions energy: -196.877 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.372 local terms energy: -92.008866 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -297.620727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.139597 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -93.904 Base-Backbone interact. energy: -0.967 local terms energy: -96.205710 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.519 (S_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: 20 Temperature: 0.900000 Total energy: -415.619318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.630184 (E_RNA) where: Base-Base interactions energy: -285.106 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.024 local terms energy: -130.500054 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -409.787805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.787805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.790753 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.018 local terms energy: -127.946418 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.003 (S_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: 20 Temperature: 1.000000 Total energy: -372.882853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.882853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.908938 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.243 local terms energy: -128.518164 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.026 (S_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: 20 Temperature: 1.050000 Total energy: -364.880038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.880038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.891267 (E_RNA) where: Base-Base interactions energy: -245.525 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.212 local terms energy: -119.154507 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.011 (S_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: 20 Temperature: 1.100000 Total energy: -381.044375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536362 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.764 local terms energy: -123.364914 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.492 (S_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: 20 Temperature: 1.150000 Total energy: -343.656152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761828 (E_RNA) where: Base-Base interactions energy: -233.684 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.551 local terms energy: -109.527019 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.106 (S_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: 20 Temperature: 1.200000 Total energy: -333.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.523609 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -99.783 Base-Backbone interact. energy: -0.825 local terms energy: -107.888667 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.391 (S_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: 20 Temperature: 1.250000 Total energy: -294.050097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188689 (E_RNA) where: Base-Base interactions energy: -183.407 where: short stacking energy: -79.019 Base-Backbone interact. energy: -0.485 local terms energy: -110.296212 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -288.699584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.699584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.815979 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.207 local terms energy: -97.069790 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.116 (S_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: 20 Temperature: 1.350000 Total energy: -279.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.823082 (E_RNA) where: Base-Base interactions energy: -176.524 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.025 local terms energy: -103.273484 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.383 (S_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: 21 Temperature: 0.900000 Total energy: -410.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.806556 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.593 local terms energy: -132.979646 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -406.705207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.705207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.906329 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.317 local terms energy: -125.389677 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.201 (S_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: 21 Temperature: 1.000000 Total energy: -382.473306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.473306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.545884 (E_RNA) where: Base-Base interactions energy: -255.633 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.005 local terms energy: -126.907843 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.073 (S_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: 21 Temperature: 1.050000 Total energy: -361.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.907403 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -112.084 Base-Backbone interact. energy: -1.531 local terms energy: -105.854250 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.123 (S_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: 21 Temperature: 1.100000 Total energy: -353.994013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.994013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.161353 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.738 local terms energy: -102.506468 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.167 (S_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: 21 Temperature: 1.150000 Total energy: -346.011089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.011089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.194930 (E_RNA) where: Base-Base interactions energy: -224.952 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.366 local terms energy: -120.876679 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.184 (S_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: 21 Temperature: 1.200000 Total energy: -341.979036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.979036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.635952 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.583 local terms energy: -121.901218 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -324.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.132818 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -93.478 Base-Backbone interact. energy: -0.647 local terms energy: -108.113712 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.453 (S_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: -301.674377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.674377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.164995 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.405 local terms energy: -100.011640 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.491 (S_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: 21 Temperature: 1.350000 Total energy: -293.198982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.198982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.200178 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.111 local terms energy: -91.856845 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.001 (S_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: 22 Temperature: 0.900000 Total energy: -412.552570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.552570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.574589 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -132.122 Base-Backbone interact. energy: -0.505 local terms energy: -134.666179 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -402.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.034277 (E_RNA) where: Base-Base interactions energy: -279.003 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.229 local terms energy: -123.802294 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -388.051951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.140588 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.803 local terms energy: -129.109479 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -377.124347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436033 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.359 local terms energy: -122.691290 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.312 (S_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: 22 Temperature: 1.100000 Total energy: -385.280565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.280565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298539 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -134.378 Base-Backbone interact. energy: -0.994 local terms energy: -119.145223 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.018 (S_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: 22 Temperature: 1.150000 Total energy: -344.320049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.320049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.459720 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.418 local terms energy: -113.342027 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.140 (S_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: 22 Temperature: 1.200000 Total energy: -309.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.447304 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.188 local terms energy: -97.059640 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -307.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.124709 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -84.085 Base-Backbone interact. energy: -1.056 local terms energy: -105.954230 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.010 (S_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: 22 Temperature: 1.300000 Total energy: -302.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.200861 (E_RNA) where: Base-Base interactions energy: -205.229 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.347 local terms energy: -96.624982 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.105 (S_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: 22 Temperature: 1.350000 Total energy: -298.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.227010 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -106.417 Base-Backbone interact. energy: 0.421 local terms energy: -100.464483 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.536 (S_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: 23 Temperature: 0.900000 Total energy: -410.728264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.728264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.780728 (E_RNA) where: Base-Base interactions energy: -281.301 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.246 local terms energy: -129.234111 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. 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: -405.528058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.528058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.730088 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.550 local terms energy: -128.345118 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.202 (S_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: 23 Temperature: 1.000000 Total energy: -400.300160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.300160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440588 (E_RNA) where: Base-Base interactions energy: -272.898 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.500 local terms energy: -127.042731 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.140 (S_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: 23 Temperature: 1.050000 Total energy: -395.491557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.491557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675280 (E_RNA) where: Base-Base interactions energy: -271.756 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.859 local terms energy: -123.059765 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.184 (S_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: 23 Temperature: 1.100000 Total energy: -369.905483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.905483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218547 (E_RNA) where: Base-Base interactions energy: -246.218 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.180 local terms energy: -123.819987 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.313 (S_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: 23 Temperature: 1.150000 Total energy: -325.710608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.710608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.192336 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.275 local terms energy: -101.375323 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -330.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.831676 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -108.272 Base-Backbone interact. energy: -0.599 local terms energy: -102.355649 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.241 (S_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: 23 Temperature: 1.250000 Total energy: -324.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518407 (E_RNA) where: Base-Base interactions energy: -219.024 where: short stacking energy: -93.995 Base-Backbone interact. energy: -1.064 local terms energy: -104.430416 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -315.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511514 (E_RNA) where: Base-Base interactions energy: -205.702 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.147 local terms energy: -110.662932 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.657 (S_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: 23 Temperature: 1.350000 Total energy: -284.294183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.294183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.693491 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.805 local terms energy: -99.637763 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.399 (S_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: -409.166844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.166844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.206144 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.794 local terms energy: -135.337732 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.039 (S_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: 24 Temperature: 0.950000 Total energy: -405.802410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.802410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802410 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.003 local terms energy: -128.627589 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -36.777 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -394.683671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.683671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.720021 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.250 local terms energy: -137.566840 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -383.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.585456 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.479 local terms energy: -120.256496 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.083 (S_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: 24 Temperature: 1.100000 Total energy: -381.379930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381478 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.002 local terms energy: -122.017571 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.002 (S_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: 24 Temperature: 1.150000 Total energy: -337.570966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.570966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.662948 (E_RNA) where: Base-Base interactions energy: -229.741 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.812 local terms energy: -107.109206 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -330.517414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.517414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.559823 (E_RNA) where: Base-Base interactions energy: -212.283 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.223 local terms energy: -118.053686 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.042 (S_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: 24 Temperature: 1.250000 Total energy: -312.051192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.051192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516573 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.673 local terms energy: -110.291960 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -281.186505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.186505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.338246 (E_RNA) where: Base-Base interactions energy: -186.219 where: short stacking energy: -89.379 Base-Backbone interact. energy: -0.213 local terms energy: -94.906316 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.152 (S_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: 24 Temperature: 1.350000 Total energy: -299.656299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.656299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.934745 (E_RNA) where: Base-Base interactions energy: -194.625 where: short stacking energy: -85.430 Base-Backbone interact. energy: -0.688 local terms energy: -104.621848 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.278 (S_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: -404.499874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.688833 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.030 local terms energy: -135.981218 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -397.471773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.554198 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.433 local terms energy: -134.352129 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.082 (S_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: 25 Temperature: 1.000000 Total energy: -368.392127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088454 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -108.820 Base-Backbone interact. energy: -1.844 local terms energy: -125.187251 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -378.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218541 (E_RNA) where: Base-Base interactions energy: -246.612 where: short stacking energy: -128.788 Base-Backbone interact. energy: 0.513 local terms energy: -132.119674 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.107 (S_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: 25 Temperature: 1.100000 Total energy: -370.550914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.725903 (E_RNA) where: Base-Base interactions energy: -251.801 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.017 local terms energy: -118.907480 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.175 (S_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: 25 Temperature: 1.150000 Total energy: -364.125090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.125090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.134915 (E_RNA) where: Base-Base interactions energy: -251.246 where: short stacking energy: -117.801 Base-Backbone interact. energy: -1.952 local terms energy: -110.936277 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -329.424829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.424829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630870 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.073 local terms energy: -116.771072 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.206 (S_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: 25 Temperature: 1.250000 Total energy: -336.617580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.617580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.667445 (E_RNA) where: Base-Base interactions energy: -221.836 where: short stacking energy: -107.209 Base-Backbone interact. energy: -1.295 local terms energy: -113.536410 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -259.842561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.842561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.304989 (E_RNA) where: Base-Base interactions energy: -162.886 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.137 local terms energy: -100.282104 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -317.698706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888644 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.611 local terms energy: -106.103389 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.190 (S_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: 26 Temperature: 0.900000 Total energy: -405.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.263134 (E_RNA) where: Base-Base interactions energy: -273.709 where: short stacking energy: -126.614 Base-Backbone interact. energy: -1.262 local terms energy: -130.292165 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -395.591196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.591196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784717 (E_RNA) where: Base-Base interactions energy: -272.260 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.619 local terms energy: -122.905613 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.194 (S_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: 26 Temperature: 1.000000 Total energy: -393.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514419 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.094 local terms energy: -128.088698 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.099 (S_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: 26 Temperature: 1.050000 Total energy: -381.202748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265121 (E_RNA) where: Base-Base interactions energy: -258.826 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.284 local terms energy: -122.155252 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.062 (S_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: 26 Temperature: 1.100000 Total energy: -378.396100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.396100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.403959 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -126.225 Base-Backbone interact. energy: 1.202 local terms energy: -118.515652 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.008 (S_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: 26 Temperature: 1.150000 Total energy: -351.407628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.407628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.496101 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.022 local terms energy: -108.532047 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.088 (S_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: 26 Temperature: 1.200000 Total energy: -330.270682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411779 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -109.526 Base-Backbone interact. energy: -0.324 local terms energy: -107.154300 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.141 (S_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: -314.001552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.001552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103516 (E_RNA) where: Base-Base interactions energy: -209.524 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.033 local terms energy: -104.547132 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -318.034942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034942 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -95.391 Base-Backbone interact. energy: -0.153 local terms energy: -104.251662 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -285.223551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.223551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384986 (E_RNA) where: Base-Base interactions energy: -185.364 where: short stacking energy: -81.404 Base-Backbone interact. energy: -1.110 local terms energy: -98.910880 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -403.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.449681 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -127.316 Base-Backbone interact. energy: -0.434 local terms energy: -132.936118 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -396.979117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.979117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.037253 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.635 local terms energy: -134.071893 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.058 (S_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: 27 Temperature: 1.000000 Total energy: -392.330883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.330883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.361415 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.003 local terms energy: -132.195861 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.031 (S_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: 27 Temperature: 1.050000 Total energy: -379.291877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.291877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.353274 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.101 local terms energy: -125.434034 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.061 (S_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: -364.406789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.406789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.623296 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.003 local terms energy: -116.356523 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.217 (S_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: 27 Temperature: 1.150000 Total energy: -365.075380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.075380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.573836 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.169 local terms energy: -125.735446 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.498 (S_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: 27 Temperature: 1.200000 Total energy: -314.615660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.721478 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.224 local terms energy: -99.426774 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.106 (S_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: -311.380121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.380121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.437724 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.742 local terms energy: -93.544954 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -297.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.451363 (E_RNA) where: Base-Base interactions energy: -203.903 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.835 local terms energy: -92.713403 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.107 (S_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: 27 Temperature: 1.350000 Total energy: -282.431568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.431568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.590713 (E_RNA) where: Base-Base interactions energy: -180.035 where: short stacking energy: -81.582 Base-Backbone interact. energy: -0.354 local terms energy: -102.202101 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.159 (S_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: -407.934006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.934006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.014405 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.670 local terms energy: -136.296885 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -400.943039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.943039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.153216 (E_RNA) where: Base-Base interactions energy: -272.137 where: short stacking energy: -134.421 Base-Backbone interact. energy: -0.038 local terms energy: -128.978736 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.210 (S_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: 28 Temperature: 1.000000 Total energy: -381.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319113 (E_RNA) where: Base-Base interactions energy: -254.529 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.794 local terms energy: -125.996804 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.008 (S_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: 28 Temperature: 1.050000 Total energy: -357.242663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.335423 (E_RNA) where: Base-Base interactions energy: -240.461 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.652 local terms energy: -116.222718 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.093 (S_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: 28 Temperature: 1.100000 Total energy: -357.817928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.817928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.902251 (E_RNA) where: Base-Base interactions energy: -233.460 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.044 local terms energy: -124.397957 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.084 (S_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: 28 Temperature: 1.150000 Total energy: -354.060413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.060413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.064860 (E_RNA) where: Base-Base interactions energy: -232.236 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.203 local terms energy: -121.625774 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -335.694749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.694749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857436 (E_RNA) where: Base-Base interactions energy: -223.121 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.313 local terms energy: -112.423369 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.163 (S_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: 28 Temperature: 1.250000 Total energy: -322.118314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.118314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.450516 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.110 local terms energy: -112.314707 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -306.589190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.589190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.875328 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.176 local terms energy: -101.882301 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.286 (S_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: 28 Temperature: 1.350000 Total energy: -298.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.553471 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.398 local terms energy: -94.122482 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.110 (S_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: -407.928927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.972673 (E_RNA) where: Base-Base interactions energy: -272.537 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.657 local terms energy: -134.778237 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -398.702586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.702586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.934075 (E_RNA) where: Base-Base interactions energy: -267.395 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.753 local terms energy: -130.786362 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.231 (S_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: 29 Temperature: 1.000000 Total energy: -359.226827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.226827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525266 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -123.548 Base-Backbone interact. energy: 1.336 local terms energy: -115.192245 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.298 (S_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: 29 Temperature: 1.050000 Total energy: -381.997042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.997042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.997042 (E_RNA) where: Base-Base interactions energy: -262.742 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.412 local terms energy: -118.842059 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -345.607151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.607151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.739630 (E_RNA) where: Base-Base interactions energy: -230.334 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.202 local terms energy: -115.203676 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.132 (S_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: 29 Temperature: 1.150000 Total energy: -377.123264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.123264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148608 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.145 local terms energy: -122.465723 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -341.025315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354743 (E_RNA) where: Base-Base interactions energy: -232.531 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.232 local terms energy: -108.591167 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.329 (S_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: 29 Temperature: 1.250000 Total energy: -306.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.186435 (E_RNA) where: Base-Base interactions energy: -204.570 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.494 local terms energy: -101.122146 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.064 (S_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: -295.207430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.207430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474265 (E_RNA) where: Base-Base interactions energy: -197.063 where: short stacking energy: -98.494 Base-Backbone interact. energy: -0.079 local terms energy: -98.332109 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.267 (S_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: 29 Temperature: 1.350000 Total energy: -301.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.744073 (E_RNA) where: Base-Base interactions energy: -193.939 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.894 local terms energy: -106.910783 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.009 (S_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: 30 Temperature: 0.900000 Total energy: -411.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.097877 (E_RNA) where: Base-Base interactions energy: -271.328 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.554 local terms energy: -139.216684 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -406.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.571214 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.814 local terms energy: -126.389780 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.035 (S_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: 30 Temperature: 1.000000 Total energy: -382.850159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.062609 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -122.130 Base-Backbone interact. energy: -0.919 local terms energy: -128.167165 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.212 (S_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: 30 Temperature: 1.050000 Total energy: -367.940064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.940064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.950439 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.002 local terms energy: -129.131543 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.010 (S_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: -375.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.715342 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.390 local terms energy: -116.655746 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.085 (S_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: -325.658942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.708884 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.081 local terms energy: -109.716088 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.050 (S_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: 30 Temperature: 1.200000 Total energy: -335.562005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.562005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.922385 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.005 local terms energy: -115.587498 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -337.555521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.555521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.717073 (E_RNA) where: Base-Base interactions energy: -224.771 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.884 local terms energy: -112.062031 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -300.351581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.351581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.755830 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.714 local terms energy: -89.075319 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 3.404 (S_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: 30 Temperature: 1.350000 Total energy: -288.269343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.403908 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -83.296 Base-Backbone interact. energy: -0.546 local terms energy: -98.362823 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.135 (S_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: 31 Temperature: 0.900000 Total energy: -415.684252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.684252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742221 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.257 local terms energy: -137.299296 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -400.831568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887508 (E_RNA) where: Base-Base interactions energy: -269.122 where: short stacking energy: -130.450 Base-Backbone interact. energy: 0.092 local terms energy: -131.857440 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -402.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.388354 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -132.549 Base-Backbone interact. energy: -0.576 local terms energy: -129.929599 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -390.040249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.040249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175068 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -117.325 Base-Backbone interact. energy: 0.447 local terms energy: -128.974046 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -324.918527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130352 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.544 local terms energy: -113.340345 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.212 (S_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: 31 Temperature: 1.150000 Total energy: -329.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630940 (E_RNA) where: Base-Base interactions energy: -220.440 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.347 local terms energy: -108.843234 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -313.400205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.400205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498326 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -95.354 Base-Backbone interact. energy: 0.846 local terms energy: -110.042454 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. 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: -315.077760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.077760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.443122 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.969 local terms energy: -107.238342 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.365 (S_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: 31 Temperature: 1.300000 Total energy: -309.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.628481 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.681 local terms energy: -109.251937 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.149 (S_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: 31 Temperature: 1.350000 Total energy: -283.404998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.983239 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -85.398 Base-Backbone interact. energy: -1.042 local terms energy: -99.207954 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -409.419409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.419409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.692755 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.584 local terms energy: -133.007449 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. 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: -401.602973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.602973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.604511 (E_RNA) where: Base-Base interactions energy: -277.805 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.591 local terms energy: -123.208520 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -373.609801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.620379 (E_RNA) where: Base-Base interactions energy: -251.287 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.128 local terms energy: -122.205815 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.011 (S_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: 32 Temperature: 1.050000 Total energy: -370.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.354606 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.003 local terms energy: -125.473244 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.188 (S_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: 32 Temperature: 1.100000 Total energy: -337.112832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.112832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.464226 (E_RNA) where: Base-Base interactions energy: -224.166 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.120 local terms energy: -113.177930 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -317.766165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.766165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.831330 (E_RNA) where: Base-Base interactions energy: -207.411 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.190 local terms energy: -110.229981 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.065 (S_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: -327.976368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.976368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.177866 (E_RNA) where: Base-Base interactions energy: -224.771 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.015 local terms energy: -103.391786 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -321.445277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.657639 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -101.618 Base-Backbone interact. energy: 0.441 local terms energy: -103.567372 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.212 (S_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: 32 Temperature: 1.300000 Total energy: -325.689441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.689441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.939743 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.090 local terms energy: -91.122208 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.250 (S_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: 32 Temperature: 1.350000 Total energy: -292.542431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.542431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.575783 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -81.907 Base-Backbone interact. energy: 0.097 local terms energy: -104.890209 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -405.886868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.886868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.932070 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.287 local terms energy: -136.859696 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -400.899402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.899402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391695 (E_RNA) where: Base-Base interactions energy: -275.267 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.603 local terms energy: -125.521810 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.492 (S_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: 33 Temperature: 1.000000 Total energy: -395.022391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.022391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.162831 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.032 local terms energy: -126.210521 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.140 (S_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: 33 Temperature: 1.050000 Total energy: -368.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005918 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -118.160 Base-Backbone interact. energy: 0.149 local terms energy: -121.791465 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.033 (S_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: 33 Temperature: 1.100000 Total energy: -354.113041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.113041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.122439 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.047 local terms energy: -116.156828 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 0.009 (S_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: -329.364575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693350 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.088 local terms energy: -108.309861 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.329 (S_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: 33 Temperature: 1.200000 Total energy: -339.396781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.397664 (E_RNA) where: Base-Base interactions energy: -224.089 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.107 local terms energy: -115.201596 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.001 (S_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: -321.235726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.235726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.603034 (E_RNA) where: Base-Base interactions energy: -212.528 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.069 local terms energy: -109.006115 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -309.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.607793 (E_RNA) where: Base-Base interactions energy: -206.846 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.380 local terms energy: -102.381573 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.058 (S_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: -290.832520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.832520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.899202 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -83.392 Base-Backbone interact. energy: 0.931 local terms energy: -94.144692 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -413.374362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.374362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.439975 (E_RNA) where: Base-Base interactions energy: -280.978 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.004 local terms energy: -132.458611 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -398.365555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.365555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.483976 (E_RNA) where: Base-Base interactions energy: -266.975 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.513 local terms energy: -130.995562 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -394.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982371 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.183 local terms energy: -131.457757 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.225 (S_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: 34 Temperature: 1.050000 Total energy: -376.658865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.864464 (E_RNA) where: Base-Base interactions energy: -243.240 where: short stacking energy: -114.529 Base-Backbone interact. energy: -1.736 local terms energy: -131.887971 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.206 (S_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: 34 Temperature: 1.100000 Total energy: -348.828396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843581 (E_RNA) where: Base-Base interactions energy: -230.913 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.345 local terms energy: -117.585134 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.015 (S_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: 34 Temperature: 1.150000 Total energy: -325.319047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.319047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.630032 (E_RNA) where: Base-Base interactions energy: -217.473 where: short stacking energy: -98.902 Base-Backbone interact. energy: -1.026 local terms energy: -107.130847 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.311 (S_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: 34 Temperature: 1.200000 Total energy: -336.087586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.087586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.102396 (E_RNA) where: Base-Base interactions energy: -232.776 where: short stacking energy: -107.884 Base-Backbone interact. energy: -1.085 local terms energy: -103.241944 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 1.015 (S_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: -312.396362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.409718 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.175 local terms energy: -98.158987 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 1.013 (S_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: 34 Temperature: 1.300000 Total energy: -291.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.266454 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.300 local terms energy: -99.493253 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.526 (S_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: 34 Temperature: 1.350000 Total energy: -309.676651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.676651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.975569 (E_RNA) where: Base-Base interactions energy: -202.862 where: short stacking energy: -92.817 Base-Backbone interact. energy: -1.084 local terms energy: -106.029541 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -418.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.307234 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.006 local terms energy: -137.824535 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.019 (S_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: 35 Temperature: 0.950000 Total energy: -396.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011159 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.018 local terms energy: -127.737722 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.334 (S_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: 35 Temperature: 1.000000 Total energy: -374.891253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.891253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186520 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.587 local terms energy: -122.396756 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -376.161323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438205 (E_RNA) where: Base-Base interactions energy: -256.144 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.672 local terms energy: -119.622331 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.277 (S_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: 35 Temperature: 1.100000 Total energy: -354.419448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.419448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.615547 (E_RNA) where: Base-Base interactions energy: -230.176 where: short stacking energy: -112.623 Base-Backbone interact. energy: -0.600 local terms energy: -123.839824 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.196 (S_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: 35 Temperature: 1.150000 Total energy: -336.484006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.484006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779608 (E_RNA) where: Base-Base interactions energy: -220.972 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.083 local terms energy: -115.724087 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.296 (S_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: 35 Temperature: 1.200000 Total energy: -328.560025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.560025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.688268 (E_RNA) where: Base-Base interactions energy: -216.791 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.463 local terms energy: -111.434568 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.128 (S_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: -320.778769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.778769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.439540 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -90.910 Base-Backbone interact. energy: 1.293 local terms energy: -114.059948 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.661 (S_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: 35 Temperature: 1.300000 Total energy: -310.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707275 (E_RNA) where: Base-Base interactions energy: -204.444 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.435 local terms energy: -105.828800 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.173 (S_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: 35 Temperature: 1.350000 Total energy: -265.504523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.504523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927316 (E_RNA) where: Base-Base interactions energy: -185.112 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.293 local terms energy: -80.522853 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.423 (S_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: 36 Temperature: 0.900000 Total energy: -385.982318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095638 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -131.389 Base-Backbone interact. energy: -0.744 local terms energy: -129.849080 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -397.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.558667 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.108 local terms energy: -126.916974 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.080 (S_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: 36 Temperature: 1.000000 Total energy: -358.427417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.427417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456197 (E_RNA) where: Base-Base interactions energy: -235.625 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.735 local terms energy: -122.096195 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.029 (S_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: 36 Temperature: 1.050000 Total energy: -363.031097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.031097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.205086 (E_RNA) where: Base-Base interactions energy: -242.920 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.189 local terms energy: -120.095445 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.174 (S_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: 36 Temperature: 1.100000 Total energy: -377.769767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.769767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839589 (E_RNA) where: Base-Base interactions energy: -263.937 where: short stacking energy: -131.356 Base-Backbone interact. energy: 0.297 local terms energy: -114.199397 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.070 (S_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: 36 Temperature: 1.150000 Total energy: -357.293023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.293023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740753 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.918 local terms energy: -114.510149 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -345.519551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.519551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.227609 (E_RNA) where: Base-Base interactions energy: -243.297 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.016 local terms energy: -102.914237 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.708 (S_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: 36 Temperature: 1.250000 Total energy: -320.086260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.086260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241246 (E_RNA) where: Base-Base interactions energy: -211.747 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.132 local terms energy: -108.361633 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.155 (S_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: -297.086161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.086161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.607608 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -98.747 Base-Backbone interact. energy: -1.685 local terms energy: -88.430132 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.521 (S_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: 36 Temperature: 1.350000 Total energy: -277.657481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.657481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.152706 (E_RNA) where: Base-Base interactions energy: -178.698 where: short stacking energy: -89.715 Base-Backbone interact. energy: -0.299 local terms energy: -99.156015 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.495 (S_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: 37 Temperature: 0.900000 Total energy: -401.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385572 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.469 local terms energy: -134.937436 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -394.093742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.093742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303369 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -126.319 Base-Backbone interact. energy: -1.039 local terms energy: -127.588353 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.210 (S_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: 37 Temperature: 1.000000 Total energy: -365.724446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.724446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.864855 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.013 local terms energy: -112.793229 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.140 (S_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: 37 Temperature: 1.050000 Total energy: -366.971729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.971729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971729 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.217 local terms energy: -129.827341 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -381.167757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.671695 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.320 local terms energy: -124.037687 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.504 (S_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: 37 Temperature: 1.150000 Total energy: -341.385023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.385023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.826200 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -108.124 Base-Backbone interact. energy: 1.022 local terms energy: -106.827756 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -315.687931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.687931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.905636 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.101 local terms energy: -98.541996 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.218 (S_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: 37 Temperature: 1.250000 Total energy: -304.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.286016 (E_RNA) where: Base-Base interactions energy: -199.439 where: short stacking energy: -92.901 Base-Backbone interact. energy: 0.554 local terms energy: -105.400699 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -304.472316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.472316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.896593 (E_RNA) where: Base-Base interactions energy: -210.104 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.112 local terms energy: -94.679951 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.424 (S_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: 37 Temperature: 1.350000 Total energy: -302.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.409840 (E_RNA) where: Base-Base interactions energy: -202.147 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.232 local terms energy: -100.031269 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.287 (S_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: 38 Temperature: 0.900000 Total energy: -405.375642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558361 (E_RNA) where: Base-Base interactions energy: -271.549 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.943 local terms energy: -133.066987 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -396.977267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.977267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.095126 (E_RNA) where: Base-Base interactions energy: -269.767 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.395 local terms energy: -126.932877 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.118 (S_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: -362.242472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.242472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.397050 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -108.554 Base-Backbone interact. energy: -1.369 local terms energy: -121.063336 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.155 (S_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: 38 Temperature: 1.050000 Total energy: -372.617337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.617337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.806379 (E_RNA) where: Base-Base interactions energy: -258.006 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.104 local terms energy: -114.696683 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.189 (S_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: 38 Temperature: 1.100000 Total energy: -357.874190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.874190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.060012 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -112.868 Base-Backbone interact. energy: -1.203 local terms energy: -115.546847 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -333.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.338991 (E_RNA) where: Base-Base interactions energy: -220.348 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.002 local terms energy: -113.988361 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.381 (S_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: 38 Temperature: 1.200000 Total energy: -312.164015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.164015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.194607 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.300 local terms energy: -105.438703 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.031 (S_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: -335.098766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304768 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.241 local terms energy: -110.110604 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -313.244593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.244593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.297845 (E_RNA) where: Base-Base interactions energy: -201.697 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.837 local terms energy: -110.764318 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.053 (S_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: 38 Temperature: 1.350000 Total energy: -305.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.090004 (E_RNA) where: Base-Base interactions energy: -206.885 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.116 local terms energy: -100.088482 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 1.690 (S_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: 39 Temperature: 0.900000 Total energy: -412.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.292450 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.001 local terms energy: -133.492700 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -397.748457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.793005 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.456 local terms energy: -141.113084 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.045 (S_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: 39 Temperature: 1.000000 Total energy: -364.862618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.978579 (E_RNA) where: Base-Base interactions energy: -240.311 where: short stacking energy: -110.570 Base-Backbone interact. energy: 0.775 local terms energy: -125.442018 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.116 (S_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: 39 Temperature: 1.050000 Total energy: -376.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008253 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.007 local terms energy: -126.128582 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.074 (S_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: 39 Temperature: 1.100000 Total energy: -356.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.511283 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.049 local terms energy: -114.319541 where: bonds (distance) C4'-P energy: -9.890 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -336.590727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.590727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.924506 (E_RNA) where: Base-Base interactions energy: -225.940 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.455 local terms energy: -110.529674 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.334 (S_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: 39 Temperature: 1.200000 Total energy: -312.374340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.374340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.657343 (E_RNA) where: Base-Base interactions energy: -202.237 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.243 local terms energy: -110.177996 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 0.283 (S_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: 39 Temperature: 1.250000 Total energy: -323.603758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.603758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.270610 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.253 local terms energy: -107.818555 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.667 (S_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: 39 Temperature: 1.300000 Total energy: -309.383135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.383135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.603910 (E_RNA) where: Base-Base interactions energy: -200.332 where: short stacking energy: -89.364 Base-Backbone interact. energy: -0.304 local terms energy: -108.968169 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.221 (S_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: 39 Temperature: 1.350000 Total energy: -298.855197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.855197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.391207 (E_RNA) where: Base-Base interactions energy: -201.237 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.063 local terms energy: -98.090793 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.536 (S_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: 40 Temperature: 0.900000 Total energy: -406.376940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.376940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.490178 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -138.238 Base-Backbone interact. energy: -0.833 local terms energy: -135.790473 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -395.555304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.555304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.668669 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -133.765 Base-Backbone interact. energy: 0.525 local terms energy: -121.533926 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.113 (S_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: 40 Temperature: 1.000000 Total energy: -382.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.237171 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.280 local terms energy: -118.550218 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.019 (S_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: 40 Temperature: 1.050000 Total energy: -351.636165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.636165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.883020 (E_RNA) where: Base-Base interactions energy: -240.075 where: short stacking energy: -118.775 Base-Backbone interact. energy: 1.424 local terms energy: -113.231809 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -372.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.908267 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.143 local terms energy: -127.049294 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.316 (S_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: 40 Temperature: 1.150000 Total energy: -337.194671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.194671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.333279 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.570 local terms energy: -108.110504 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.139 (S_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: 40 Temperature: 1.200000 Total energy: -340.024365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.024365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.272339 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.572 local terms energy: -106.980589 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.248 (S_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: 40 Temperature: 1.250000 Total energy: -308.969141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.969141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011981 (E_RNA) where: Base-Base interactions energy: -214.681 where: short stacking energy: -96.819 Base-Backbone interact. energy: -1.649 local terms energy: -92.682097 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.043 (S_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: 40 Temperature: 1.300000 Total energy: -301.133331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.133331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290901 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -93.735 Base-Backbone interact. energy: 0.386 local terms energy: -88.717262 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -278.943051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.943051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.969498 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -83.982 Base-Backbone interact. energy: -0.283 local terms energy: -73.973755 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.026 (S_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: 41 Temperature: 0.900000 Total energy: -403.921654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.921654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.159785 (E_RNA) where: Base-Base interactions energy: -277.935 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.088 local terms energy: -126.137197 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.238 (S_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: 41 Temperature: 0.950000 Total energy: -406.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.974336 (E_RNA) where: Base-Base interactions energy: -266.878 where: short stacking energy: -131.625 Base-Backbone interact. energy: -1.023 local terms energy: -139.072817 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -404.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661800 (E_RNA) where: Base-Base interactions energy: -265.763 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.604 local terms energy: -138.294525 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.373 (S_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: 41 Temperature: 1.050000 Total energy: -371.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665252 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.115 local terms energy: -120.880776 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.042 (S_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: 41 Temperature: 1.100000 Total energy: -341.467043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.467043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952940 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.682 local terms energy: -110.806847 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.486 (S_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: 41 Temperature: 1.150000 Total energy: -343.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.973903 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.001 local terms energy: -122.905171 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -354.336202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.336202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.569646 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -114.300 Base-Backbone interact. energy: -0.018 local terms energy: -117.464790 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.233 (S_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: -309.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.030748 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -93.807 Base-Backbone interact. energy: 1.232 local terms energy: -109.223450 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.210 (S_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: 41 Temperature: 1.300000 Total energy: -314.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.668311 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -99.129 Base-Backbone interact. energy: 0.481 local terms energy: -112.292571 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -293.007628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.007628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.025586 (E_RNA) where: Base-Base interactions energy: -190.452 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.241 local terms energy: -102.332921 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.018 (S_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: 42 Temperature: 0.900000 Total energy: -409.413756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.413756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.421409 (E_RNA) where: Base-Base interactions energy: -272.319 where: short stacking energy: -130.434 Base-Backbone interact. energy: -1.275 local terms energy: -135.826664 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.008 (S_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: 42 Temperature: 0.950000 Total energy: -407.848859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.848859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.967033 (E_RNA) where: Base-Base interactions energy: -277.439 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.367 local terms energy: -130.160428 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -392.334650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.697218 (E_RNA) where: Base-Base interactions energy: -258.788 where: short stacking energy: -127.366 Base-Backbone interact. energy: -1.483 local terms energy: -132.426051 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -381.524713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.524713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.553528 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -126.644 Base-Backbone interact. energy: -0.048 local terms energy: -121.209298 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.029 (S_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: 42 Temperature: 1.100000 Total energy: -353.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.712145 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.122 local terms energy: -111.512426 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -324.143613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.143613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.172897 (E_RNA) where: Base-Base interactions energy: -207.245 where: short stacking energy: -90.849 Base-Backbone interact. energy: -1.105 local terms energy: -115.822226 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -365.605477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343124 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -115.319 Base-Backbone interact. energy: -0.475 local terms energy: -126.993088 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.738 (S_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: 42 Temperature: 1.250000 Total energy: -300.749500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.749500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.933485 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.302 local terms energy: -101.450255 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -328.118053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.118053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.433392 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.007 local terms energy: -114.052127 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.315 (S_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: 42 Temperature: 1.350000 Total energy: -276.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.662545 (E_RNA) where: Base-Base interactions energy: -186.153 where: short stacking energy: -88.043 Base-Backbone interact. energy: -1.311 local terms energy: -89.198340 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.180 (S_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: 43 Temperature: 0.900000 Total energy: -404.555575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.577433 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -134.020 Base-Backbone interact. energy: -2.539 local terms energy: -136.185958 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.022 (S_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: 43 Temperature: 0.950000 Total energy: -397.951889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.951889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.269863 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.616 local terms energy: -133.769756 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.318 (S_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: 43 Temperature: 1.000000 Total energy: -391.730803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.730803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903047 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.249 local terms energy: -131.179072 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.172 (S_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: -391.305177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.312569 (E_RNA) where: Base-Base interactions energy: -255.087 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.808 local terms energy: -135.417005 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.007 (S_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: 43 Temperature: 1.100000 Total energy: -351.314416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.314416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342032 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.933 local terms energy: -109.668805 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.028 (S_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: 43 Temperature: 1.150000 Total energy: -355.740397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.740397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790960 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.657 local terms energy: -105.599267 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -320.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997063 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -104.311 Base-Backbone interact. energy: 0.285 local terms energy: -102.899649 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -325.109014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.198196 (E_RNA) where: Base-Base interactions energy: -209.406 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.284 local terms energy: -115.507989 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.089 (S_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: 43 Temperature: 1.300000 Total energy: -306.972936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.972936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.054560 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -91.834 Base-Backbone interact. energy: 0.640 local terms energy: -103.959173 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.082 (S_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: 43 Temperature: 1.350000 Total energy: -289.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.563095 (E_RNA) where: Base-Base interactions energy: -191.471 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.183 local terms energy: -97.908831 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.094 (S_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: 44 Temperature: 0.900000 Total energy: -405.270047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.383941 (E_RNA) where: Base-Base interactions energy: -270.700 where: short stacking energy: -128.728 Base-Backbone interact. energy: -0.038 local terms energy: -134.646307 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.114 (S_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: 44 Temperature: 0.950000 Total energy: -390.611903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.611903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.643309 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -117.335 Base-Backbone interact. energy: -0.026 local terms energy: -120.231837 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -391.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.943686 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.018 local terms energy: -126.667663 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.056 (S_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: 44 Temperature: 1.050000 Total energy: -364.814527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.949132 (E_RNA) where: Base-Base interactions energy: -241.963 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.693 local terms energy: -122.293351 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.135 (S_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: 44 Temperature: 1.100000 Total energy: -364.029763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.029763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197995 (E_RNA) where: Base-Base interactions energy: -245.831 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.293 local terms energy: -118.074203 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.168 (S_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: 44 Temperature: 1.150000 Total energy: -352.285127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.285127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289195 (E_RNA) where: Base-Base interactions energy: -243.376 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.359 local terms energy: -108.554658 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.004 (S_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: 44 Temperature: 1.200000 Total energy: -312.928364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.928364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.129957 (E_RNA) where: Base-Base interactions energy: -212.808 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.326 local terms energy: -99.996032 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -318.149486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.149486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.256129 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.585 local terms energy: -100.874238 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.107 (S_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: 44 Temperature: 1.300000 Total energy: -289.736216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.921852 (E_RNA) where: Base-Base interactions energy: -203.220 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.081 local terms energy: -86.620131 where: bonds (distance) C4'-P energy: -7.502 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.186 (S_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: 44 Temperature: 1.350000 Total energy: -296.216585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.216585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.424241 (E_RNA) where: Base-Base interactions energy: -210.192 where: short stacking energy: -93.421 Base-Backbone interact. energy: 0.294 local terms energy: -86.525955 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.208 (S_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: 45 Temperature: 0.900000 Total energy: -397.242987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.268615 (E_RNA) where: Base-Base interactions energy: -270.444 where: short stacking energy: -123.987 Base-Backbone interact. energy: -0.395 local terms energy: -126.430450 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.026 (S_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: 45 Temperature: 0.950000 Total energy: -390.915443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.543271 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.714 local terms energy: -121.889909 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -388.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.096827 (E_RNA) where: Base-Base interactions energy: -256.586 where: short stacking energy: -126.272 Base-Backbone interact. energy: 1.459 local terms energy: -132.969619 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.081 (S_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: 45 Temperature: 1.050000 Total energy: -362.246701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.246701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.584077 (E_RNA) where: Base-Base interactions energy: -240.784 where: short stacking energy: -124.367 Base-Backbone interact. energy: -0.987 local terms energy: -120.813394 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.337 (S_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: 45 Temperature: 1.100000 Total energy: -366.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.124598 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -113.711 Base-Backbone interact. energy: 0.816 local terms energy: -116.629377 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.136 (S_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: 45 Temperature: 1.150000 Total energy: -345.897182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.897182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029484 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.013 local terms energy: -114.152516 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.132 (S_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: 45 Temperature: 1.200000 Total energy: -336.045756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.045756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.407941 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.183 local terms energy: -116.535186 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.362 (S_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: 45 Temperature: 1.250000 Total energy: -315.904398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.904398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.997702 (E_RNA) where: Base-Base interactions energy: -216.325 where: short stacking energy: -98.997 Base-Backbone interact. energy: -0.153 local terms energy: -100.519196 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 1.093 (S_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: -295.304034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.304034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.339427 (E_RNA) where: Base-Base interactions energy: -189.722 where: short stacking energy: -78.145 Base-Backbone interact. energy: -1.579 local terms energy: -104.038870 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.035 (S_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: 45 Temperature: 1.350000 Total energy: -248.908267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.908267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.618636 (E_RNA) where: Base-Base interactions energy: -164.660 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.720 local terms energy: -85.238619 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 1.710 (S_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: 46 Temperature: 0.900000 Total energy: -409.462788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.462788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.506046 (E_RNA) where: Base-Base interactions energy: -278.321 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.005 local terms energy: -131.180745 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.043 (S_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: 46 Temperature: 0.950000 Total energy: -392.422746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.431718 (E_RNA) where: Base-Base interactions energy: -268.187 where: short stacking energy: -124.981 Base-Backbone interact. energy: -1.355 local terms energy: -122.890029 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.009 (S_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: 46 Temperature: 1.000000 Total energy: -384.109562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.109562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.113536 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.046 local terms energy: -119.272758 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.004 (S_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: -370.747617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.833460 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.639 local terms energy: -118.283318 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.086 (S_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: 46 Temperature: 1.100000 Total energy: -361.527278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.527278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.528676 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.011 local terms energy: -119.212562 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.001 (S_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: 46 Temperature: 1.150000 Total energy: -372.247569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.247569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378298 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.590 local terms energy: -119.474185 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.131 (S_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: 46 Temperature: 1.200000 Total energy: -310.323712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.417130 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -101.544 Base-Backbone interact. energy: -0.691 local terms energy: -94.928806 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -334.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107254 (E_RNA) where: Base-Base interactions energy: -211.048 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.622 local terms energy: -123.437762 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.185 (S_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: 46 Temperature: 1.300000 Total energy: -294.514540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.514540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534863 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -89.415 Base-Backbone interact. energy: -0.617 local terms energy: -98.941002 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.020 (S_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: -285.377634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551156 (E_RNA) where: Base-Base interactions energy: -191.444 where: short stacking energy: -83.030 Base-Backbone interact. energy: -0.567 local terms energy: -93.539607 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.174 (S_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: 47 Temperature: 0.900000 Total energy: -406.665717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.665717 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.725 local terms energy: -135.436956 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -403.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.465957 (E_RNA) where: Base-Base interactions energy: -269.861 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.187 local terms energy: -133.417245 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.062 (S_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: 47 Temperature: 1.000000 Total energy: -393.029326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.137212 (E_RNA) where: Base-Base interactions energy: -277.378 where: short stacking energy: -119.513 Base-Backbone interact. energy: 0.277 local terms energy: -116.037126 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.108 (S_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: -386.437898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578235 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.369 local terms energy: -127.004351 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.140 (S_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: 47 Temperature: 1.100000 Total energy: -352.555997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.555997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.673207 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.308 local terms energy: -117.104166 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.117 (S_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: 47 Temperature: 1.150000 Total energy: -376.855063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.855063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.980169 (E_RNA) where: Base-Base interactions energy: -247.622 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.812 local terms energy: -128.545967 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -340.317641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.407550 (E_RNA) where: Base-Base interactions energy: -238.033 where: short stacking energy: -109.884 Base-Backbone interact. energy: -0.726 local terms energy: -101.648760 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.090 (S_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: 47 Temperature: 1.250000 Total energy: -325.574095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.775704 (E_RNA) where: Base-Base interactions energy: -211.749 where: short stacking energy: -102.119 Base-Backbone interact. energy: 0.711 local terms energy: -114.737489 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.202 (S_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: 47 Temperature: 1.300000 Total energy: -306.078623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.078623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183160 (E_RNA) where: Base-Base interactions energy: -206.603 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.682 local terms energy: -98.898264 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.105 (S_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: -283.868727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.586557 (E_RNA) where: Base-Base interactions energy: -190.016 where: short stacking energy: -86.404 Base-Backbone interact. energy: 6.668 local terms energy: -101.238063 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.718 (S_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: 48 Temperature: 0.900000 Total energy: -409.143718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.223054 (E_RNA) where: Base-Base interactions energy: -275.262 where: short stacking energy: -138.967 Base-Backbone interact. energy: -1.037 local terms energy: -132.924738 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.079 (S_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: 48 Temperature: 0.950000 Total energy: -402.003427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.003427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.123364 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.447 local terms energy: -127.500099 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.120 (S_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: 48 Temperature: 1.000000 Total energy: -387.006020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.006020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.092753 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -122.022 Base-Backbone interact. energy: 0.260 local terms energy: -117.996637 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 1.087 (S_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: -360.067625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.067625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272033 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.117 local terms energy: -117.896526 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -366.169579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.169579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.210742 (E_RNA) where: Base-Base interactions energy: -240.151 where: short stacking energy: -110.151 Base-Backbone interact. energy: -1.460 local terms energy: -124.599572 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -346.043130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.043130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191036 (E_RNA) where: Base-Base interactions energy: -244.848 where: short stacking energy: -111.333 Base-Backbone interact. energy: 2.510 local terms energy: -103.853208 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.148 (S_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: 48 Temperature: 1.200000 Total energy: -335.802437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.802437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099766 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.710 local terms energy: -107.968430 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 1.297 (S_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: 48 Temperature: 1.250000 Total energy: -329.830681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.830681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.935499 (E_RNA) where: Base-Base interactions energy: -218.662 where: short stacking energy: -99.996 Base-Backbone interact. energy: 0.637 local terms energy: -111.911029 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.105 (S_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: 48 Temperature: 1.300000 Total energy: -322.397161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488774 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.446 local terms energy: -109.651771 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.092 (S_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: 48 Temperature: 1.350000 Total energy: -283.278163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.278163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.576564 (E_RNA) where: Base-Base interactions energy: -196.820 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.355 local terms energy: -86.401100 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.298 (S_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: 49 Temperature: 0.900000 Total energy: -407.490694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.490694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.538100 (E_RNA) where: Base-Base interactions energy: -271.444 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.176 local terms energy: -135.917751 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.047 (S_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: 49 Temperature: 0.950000 Total energy: -403.335066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.335066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.400963 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -124.136 Base-Backbone interact. energy: -1.000 local terms energy: -129.529951 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -398.159845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.159845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199050 (E_RNA) where: Base-Base interactions energy: -266.922 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.001 local terms energy: -131.276214 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.039 (S_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: 49 Temperature: 1.050000 Total energy: -376.720237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.720237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.050313 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -126.450 Base-Backbone interact. energy: -0.003 local terms energy: -127.072353 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.330 (S_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: 49 Temperature: 1.100000 Total energy: -371.935677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.935677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.014563 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.358 local terms energy: -116.369330 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -369.728370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.728370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296140 (E_RNA) where: Base-Base interactions energy: -254.141 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.906 local terms energy: -115.248861 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.568 (S_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: 49 Temperature: 1.200000 Total energy: -327.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.707559 (E_RNA) where: Base-Base interactions energy: -214.495 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.475 local terms energy: -112.737663 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.128 (S_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: 49 Temperature: 1.250000 Total energy: -342.692924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.896697 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.027 local terms energy: -108.539706 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.204 (S_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: 49 Temperature: 1.300000 Total energy: -292.107582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.107582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.179798 (E_RNA) where: Base-Base interactions energy: -192.290 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.534 local terms energy: -99.355506 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.072 (S_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: 49 Temperature: 1.350000 Total energy: -301.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104895 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -99.124 Base-Backbone interact. energy: 2.440 local terms energy: -98.847273 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.343 (S_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: 50 Temperature: 0.900000 Total energy: -410.796187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.796187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.984371 (E_RNA) where: Base-Base interactions energy: -281.821 where: short stacking energy: -127.449 Base-Backbone interact. energy: 0.611 local terms energy: -129.773873 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.188 (S_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: 50 Temperature: 0.950000 Total energy: -393.721420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.721420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737669 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.690 local terms energy: -128.521423 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.016 (S_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: 50 Temperature: 1.000000 Total energy: -384.439774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.439774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.459434 (E_RNA) where: Base-Base interactions energy: -257.048 where: short stacking energy: -115.336 Base-Backbone interact. energy: -1.011 local terms energy: -126.400129 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.020 (S_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: -384.641967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.641967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728023 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -128.738 Base-Backbone interact. energy: -1.128 local terms energy: -118.901309 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.086 (S_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: 50 Temperature: 1.100000 Total energy: -381.030422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.030422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205166 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -118.172 Base-Backbone interact. energy: -0.011 local terms energy: -125.899936 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -348.752644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.752644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.848849 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.101 local terms energy: -110.854889 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 1.096 (S_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: 50 Temperature: 1.200000 Total energy: -331.359332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.359332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048714 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.142 local terms energy: -108.123425 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.689 (S_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: 50 Temperature: 1.250000 Total energy: -293.504553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.722965 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -81.700 Base-Backbone interact. energy: -0.686 local terms energy: -97.643471 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.218 (S_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: 50 Temperature: 1.300000 Total energy: -320.557074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.557074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.894270 (E_RNA) where: Base-Base interactions energy: -219.392 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.199 local terms energy: -101.303756 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.337 (S_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: -299.287450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.287450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.462596 (E_RNA) where: Base-Base interactions energy: -198.050 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.667 local terms energy: -100.746028 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.175 (S_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: 51 Temperature: 0.900000 Total energy: -407.387175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.387175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.387175 (E_RNA) where: Base-Base interactions energy: -286.821 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.580 local terms energy: -119.985995 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -412.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.445654 (E_RNA) where: Base-Base interactions energy: -278.220 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.070 local terms energy: -134.155272 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.031 (S_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: 51 Temperature: 1.000000 Total energy: -372.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761301 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.788 local terms energy: -119.105034 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -390.879478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.879478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901988 (E_RNA) where: Base-Base interactions energy: -270.600 where: short stacking energy: -127.835 Base-Backbone interact. energy: -1.768 local terms energy: -118.533485 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.023 (S_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: -372.787917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.858054 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.329 local terms energy: -123.537673 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -339.719713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.719713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.828328 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.034 local terms energy: -108.430063 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.109 (S_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: 51 Temperature: 1.200000 Total energy: -308.705059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.846979 (E_RNA) where: Base-Base interactions energy: -212.276 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.903 local terms energy: -95.668171 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -348.600113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.600113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.007925 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.492 local terms energy: -127.276008 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.408 (S_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: 51 Temperature: 1.300000 Total energy: -295.635819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.656269 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -88.130 Base-Backbone interact. energy: 0.863 local terms energy: -91.839945 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.020 (S_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: 51 Temperature: 1.350000 Total energy: -282.266112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.266112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.496519 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -75.762 Base-Backbone interact. energy: 0.019 local terms energy: -101.295620 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.230 (S_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: 52 Temperature: 0.900000 Total energy: -403.308866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.308866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.404152 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.357 local terms energy: -130.436913 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.095 (S_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: 52 Temperature: 0.950000 Total energy: -399.804510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.056557 (E_RNA) where: Base-Base interactions energy: -264.367 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.006 local terms energy: -135.682797 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.252 (S_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: 52 Temperature: 1.000000 Total energy: -402.422024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.422024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.483025 (E_RNA) where: Base-Base interactions energy: -276.215 where: short stacking energy: -124.460 Base-Backbone interact. energy: -1.063 local terms energy: -125.204492 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.061 (S_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: 52 Temperature: 1.050000 Total energy: -383.755772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.755772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.794926 (E_RNA) where: Base-Base interactions energy: -263.084 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.941 local terms energy: -119.769985 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.039 (S_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: -383.706898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.706898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767397 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.043 local terms energy: -130.762166 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -330.621951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.621951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.789508 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -100.081 Base-Backbone interact. energy: -0.226 local terms energy: -118.209132 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.168 (S_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: 52 Temperature: 1.200000 Total energy: -333.391857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.391857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.662723 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.068 local terms energy: -106.651320 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.271 (S_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: 52 Temperature: 1.250000 Total energy: -317.118488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.118488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.213159 (E_RNA) where: Base-Base interactions energy: -215.707 where: short stacking energy: -105.077 Base-Backbone interact. energy: 0.167 local terms energy: -101.672654 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -303.191843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.293840 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -95.912 Base-Backbone interact. energy: 0.042 local terms energy: -108.178710 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.102 (S_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: 52 Temperature: 1.350000 Total energy: -309.168802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.168802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506316 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.308 local terms energy: -104.116096 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.338 (S_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: 53 Temperature: 0.900000 Total energy: -407.585407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.585407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.600539 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -129.873 Base-Backbone interact. energy: 0.102 local terms energy: -136.331303 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -397.573933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.651218 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.044 local terms energy: -127.511171 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.077 (S_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: 53 Temperature: 1.000000 Total energy: -386.703772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.703772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745739 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.369 local terms energy: -133.092103 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.042 (S_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: -395.943605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.943605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.032782 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -132.477 Base-Backbone interact. energy: -0.000 local terms energy: -129.803383 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.089 (S_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: 53 Temperature: 1.100000 Total energy: -374.118890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.485348 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.594 local terms energy: -125.284891 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.366 (S_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: 53 Temperature: 1.150000 Total energy: -336.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.910862 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -99.605 Base-Backbone interact. energy: -0.054 local terms energy: -114.046237 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.123 (S_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: 53 Temperature: 1.200000 Total energy: -313.772100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.772100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975001 (E_RNA) where: Base-Base interactions energy: -202.295 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.041 local terms energy: -111.639115 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -334.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625456 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.310 local terms energy: -99.571667 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -297.523914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.523914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.167703 (E_RNA) where: Base-Base interactions energy: -193.638 where: short stacking energy: -95.077 Base-Backbone interact. energy: 0.048 local terms energy: -104.577422 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.644 (S_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: 53 Temperature: 1.350000 Total energy: -295.429353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.429353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927548 (E_RNA) where: Base-Base interactions energy: -212.799 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.114 local terms energy: -83.014302 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -406.066784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.108215 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.938 local terms energy: -139.967694 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. 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: -399.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.924740 (E_RNA) where: Base-Base interactions energy: -270.632 where: short stacking energy: -128.465 Base-Backbone interact. energy: -1.365 local terms energy: -127.927527 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.027 (S_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: 54 Temperature: 1.000000 Total energy: -387.657991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.657991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.717736 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.685 local terms energy: -134.718329 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.060 (S_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: -389.263429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.263429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399651 (E_RNA) where: Base-Base interactions energy: -263.113 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.268 local terms energy: -126.018289 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.136 (S_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: 54 Temperature: 1.100000 Total energy: -345.062195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.062195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.198061 (E_RNA) where: Base-Base interactions energy: -234.168 where: short stacking energy: -110.960 Base-Backbone interact. energy: 0.001 local terms energy: -111.030449 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.136 (S_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: 54 Temperature: 1.150000 Total energy: -329.992186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.992186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.157559 (E_RNA) where: Base-Base interactions energy: -214.465 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.466 local terms energy: -115.226187 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -321.670711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.670711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.964476 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.345 local terms energy: -112.441064 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.294 (S_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: 54 Temperature: 1.250000 Total energy: -301.132748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.132748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188739 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -92.089 Base-Backbone interact. energy: 1.098 local terms energy: -101.022729 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.056 (S_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: 54 Temperature: 1.300000 Total energy: -293.101173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.101173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.037273 (E_RNA) where: Base-Base interactions energy: -191.252 where: short stacking energy: -105.563 Base-Backbone interact. energy: -0.895 local terms energy: -101.890207 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.936 (S_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: 54 Temperature: 1.350000 Total energy: -295.442226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.442226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.538770 (E_RNA) where: Base-Base interactions energy: -195.599 where: short stacking energy: -92.895 Base-Backbone interact. energy: -0.105 local terms energy: -99.834999 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -406.102264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.102264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.445831 (E_RNA) where: Base-Base interactions energy: -276.042 where: short stacking energy: -137.365 Base-Backbone interact. energy: -0.122 local terms energy: -130.281723 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. 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: -392.892586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.892586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.892586 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.417 local terms energy: -132.291020 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -39.607 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: 55 Temperature: 1.000000 Total energy: -399.432800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.432800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.588757 (E_RNA) where: Base-Base interactions energy: -266.167 where: short stacking energy: -128.078 Base-Backbone interact. energy: 0.066 local terms energy: -133.488134 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.156 (S_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: 55 Temperature: 1.050000 Total energy: -386.772690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005192 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.643 local terms energy: -117.616861 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.233 (S_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: 55 Temperature: 1.100000 Total energy: -347.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383638 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -111.118 Base-Backbone interact. energy: -1.641 local terms energy: -107.360777 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.389 (S_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: 55 Temperature: 1.150000 Total energy: -338.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.833352 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.241 local terms energy: -106.791319 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.071 (S_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: 55 Temperature: 1.200000 Total energy: -340.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.910987 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.008 local terms energy: -109.903385 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -311.641882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.641882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084473 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -90.123 Base-Backbone interact. energy: 0.020 local terms energy: -113.255989 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.443 (S_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: 55 Temperature: 1.300000 Total energy: -321.725827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.725827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.755730 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -96.132 Base-Backbone interact. energy: -0.425 local terms energy: -93.903756 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.030 (S_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: 55 Temperature: 1.350000 Total energy: -298.008043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.111651 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -91.990 Base-Backbone interact. energy: 0.319 local terms energy: -92.129833 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -405.143061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.143061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.210393 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -124.923 Base-Backbone interact. energy: -1.420 local terms energy: -136.653172 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -399.796260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.796260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.162978 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -135.543 Base-Backbone interact. energy: 0.671 local terms energy: -128.660757 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.367 (S_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: 56 Temperature: 1.000000 Total energy: -390.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.871894 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.517 local terms energy: -126.697949 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.018 (S_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: 56 Temperature: 1.050000 Total energy: -380.746951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.746951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.909387 (E_RNA) where: Base-Base interactions energy: -256.464 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.012 local terms energy: -124.433993 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.162 (S_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: 56 Temperature: 1.100000 Total energy: -373.189847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.189847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.731574 (E_RNA) where: Base-Base interactions energy: -254.162 where: short stacking energy: -115.805 Base-Backbone interact. energy: -1.422 local terms energy: -118.146920 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.542 (S_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: 56 Temperature: 1.150000 Total energy: -343.827654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880426 (E_RNA) where: Base-Base interactions energy: -227.254 where: short stacking energy: -107.360 Base-Backbone interact. energy: -0.089 local terms energy: -116.537685 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.053 (S_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: 56 Temperature: 1.200000 Total energy: -327.213947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275212 (E_RNA) where: Base-Base interactions energy: -221.057 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.130 local terms energy: -106.088721 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.061 (S_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: 56 Temperature: 1.250000 Total energy: -335.421774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.421774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438264 (E_RNA) where: Base-Base interactions energy: -232.686 where: short stacking energy: -114.244 Base-Backbone interact. energy: 0.914 local terms energy: -103.666380 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.016 (S_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: 56 Temperature: 1.300000 Total energy: -325.078294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.078294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250177 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.004 local terms energy: -106.374117 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.172 (S_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: 56 Temperature: 1.350000 Total energy: -301.284687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.284687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.728991 (E_RNA) where: Base-Base interactions energy: -198.265 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.889 local terms energy: -102.574887 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -409.878608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.878608 (E_RNA) where: Base-Base interactions energy: -273.645 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.564 local terms energy: -135.670368 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -406.058797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.058797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.296218 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.078 local terms energy: -132.918934 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.237 (S_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: 57 Temperature: 1.000000 Total energy: -384.785026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.785026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785026 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.315 local terms energy: -126.834215 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -380.580903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.830420 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.272 local terms energy: -122.798255 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.250 (S_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: 57 Temperature: 1.100000 Total energy: -360.659160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807233 (E_RNA) where: Base-Base interactions energy: -243.384 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.605 local terms energy: -116.818157 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -335.081934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.336794 (E_RNA) where: Base-Base interactions energy: -232.918 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.500 local terms energy: -101.918750 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.255 (S_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: 57 Temperature: 1.200000 Total energy: -322.295332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.512652 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -106.344 Base-Backbone interact. energy: -0.075 local terms energy: -105.595932 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.217 (S_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: 57 Temperature: 1.250000 Total energy: -316.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.801770 (E_RNA) where: Base-Base interactions energy: -223.176 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.104 local terms energy: -93.521113 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.044 (S_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: 57 Temperature: 1.300000 Total energy: -313.228764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780141 (E_RNA) where: Base-Base interactions energy: -204.288 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.317 local terms energy: -109.175525 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.551 (S_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: 57 Temperature: 1.350000 Total energy: -312.905221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.905221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.105466 (E_RNA) where: Base-Base interactions energy: -213.006 where: short stacking energy: -99.131 Base-Backbone interact. energy: -0.054 local terms energy: -100.045853 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -401.077805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138438 (E_RNA) where: Base-Base interactions energy: -274.405 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.086 local terms energy: -126.646739 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.061 (S_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: 58 Temperature: 0.950000 Total energy: -405.472223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.472223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.472223 (E_RNA) where: Base-Base interactions energy: -274.843 where: short stacking energy: -128.889 Base-Backbone interact. energy: 0.436 local terms energy: -131.065423 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.856 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -365.884905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.247884 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -121.290 Base-Backbone interact. energy: 0.279 local terms energy: -113.994569 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.363 (S_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: 58 Temperature: 1.050000 Total energy: -369.527739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.860973 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -119.702 Base-Backbone interact. energy: 0.022 local terms energy: -113.625549 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -363.841482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.947322 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.057 local terms energy: -115.767903 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -365.446202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.446202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533775 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.455 local terms energy: -122.658447 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -306.388232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.388232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765060 (E_RNA) where: Base-Base interactions energy: -206.321 where: short stacking energy: -96.446 Base-Backbone interact. energy: 1.414 local terms energy: -101.858241 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -307.360029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.360029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.996042 (E_RNA) where: Base-Base interactions energy: -205.919 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.066 local terms energy: -103.011164 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 1.636 (S_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: 58 Temperature: 1.300000 Total energy: -323.583550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.816992 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -100.596 Base-Backbone interact. energy: -0.089 local terms energy: -106.184697 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.233 (S_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: 58 Temperature: 1.350000 Total energy: -299.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.122846 (E_RNA) where: Base-Base interactions energy: -193.106 where: short stacking energy: -99.089 Base-Backbone interact. energy: -1.423 local terms energy: -105.594501 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -399.909316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.909316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930430 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.231 local terms energy: -128.117611 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -398.456697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.456697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.497119 (E_RNA) where: Base-Base interactions energy: -273.368 where: short stacking energy: -132.764 Base-Backbone interact. energy: 0.145 local terms energy: -125.273990 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.040 (S_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: 59 Temperature: 1.000000 Total energy: -392.949735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402446 (E_RNA) where: Base-Base interactions energy: -266.786 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.620 local terms energy: -125.996278 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 0.453 (S_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: 59 Temperature: 1.050000 Total energy: -379.002347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.142650 (E_RNA) where: Base-Base interactions energy: -261.030 where: short stacking energy: -121.034 Base-Backbone interact. energy: 0.748 local terms energy: -118.861058 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.140 (S_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: 59 Temperature: 1.100000 Total energy: -322.817913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.943467 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.234 local terms energy: -118.212436 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.126 (S_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: 59 Temperature: 1.150000 Total energy: -326.264701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.264701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.313749 (E_RNA) where: Base-Base interactions energy: -213.729 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.369 local terms energy: -112.216512 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -311.835485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111837 (E_RNA) where: Base-Base interactions energy: -212.342 where: short stacking energy: -101.086 Base-Backbone interact. energy: 0.110 local terms energy: -99.879301 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.276 (S_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: -310.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.863349 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.524 local terms energy: -100.312369 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.036 (S_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: 59 Temperature: 1.300000 Total energy: -316.328931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.328931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.524824 (E_RNA) where: Base-Base interactions energy: -208.824 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.037 local terms energy: -107.663632 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.196 (S_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: 59 Temperature: 1.350000 Total energy: -308.343496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.343496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.240116 (E_RNA) where: Base-Base interactions energy: -218.325 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.195 local terms energy: -90.720376 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.897 (S_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: 60 Temperature: 0.900000 Total energy: -406.420997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.420997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.554311 (E_RNA) where: Base-Base interactions energy: -273.465 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.004 local terms energy: -133.085594 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -402.225731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.225731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.283602 (E_RNA) where: Base-Base interactions energy: -282.723 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.496 local terms energy: -119.064816 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -388.430013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456187 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.961 local terms energy: -131.766841 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.026 (S_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: 60 Temperature: 1.050000 Total energy: -366.601665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.601665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.633635 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -116.935 Base-Backbone interact. energy: -1.134 local terms energy: -117.344292 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.032 (S_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: 60 Temperature: 1.100000 Total energy: -320.791215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.791215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.888257 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.039 local terms energy: -104.220309 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -358.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184679 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.305 local terms energy: -123.347430 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -315.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.662008 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.120 local terms energy: -102.328317 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -310.218061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.218061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509901 (E_RNA) where: Base-Base interactions energy: -211.430 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.202 local terms energy: -98.877481 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -294.890413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.331597 (E_RNA) where: Base-Base interactions energy: -194.564 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.574 local terms energy: -100.193527 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.441 (S_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: 60 Temperature: 1.350000 Total energy: -285.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042533 (E_RNA) where: Base-Base interactions energy: -184.679 where: short stacking energy: -80.372 Base-Backbone interact. energy: -0.513 local terms energy: -100.850782 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.072 (S_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: 61 Temperature: 0.900000 Total energy: -404.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.666264 (E_RNA) where: Base-Base interactions energy: -265.704 where: short stacking energy: -133.298 Base-Backbone interact. energy: -0.008 local terms energy: -138.954079 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -390.019126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.019126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.145813 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -119.020 Base-Backbone interact. energy: -2.471 local terms energy: -133.070454 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.127 (S_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: 61 Temperature: 1.000000 Total energy: -396.740755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.817550 (E_RNA) where: Base-Base interactions energy: -260.876 where: short stacking energy: -122.064 Base-Backbone interact. energy: -2.674 local terms energy: -133.268058 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -337.990924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.080882 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.673 local terms energy: -105.421812 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -358.256586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.256586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.354981 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.977 local terms energy: -113.123968 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -353.702143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.702143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769136 (E_RNA) where: Base-Base interactions energy: -241.603 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.071 local terms energy: -112.094728 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -342.202225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.548333 (E_RNA) where: Base-Base interactions energy: -227.829 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.217 local terms energy: -114.502344 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -308.520543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.520543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.783933 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -100.382 Base-Backbone interact. energy: -0.428 local terms energy: -104.784789 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -327.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.919616 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.495 local terms energy: -109.040992 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.059 (S_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: 61 Temperature: 1.350000 Total energy: -293.059956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.059956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240923 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -90.267 Base-Backbone interact. energy: -0.426 local terms energy: -93.649804 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.181 (S_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: 62 Temperature: 0.900000 Total energy: -405.993974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.993974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.006546 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.005 local terms energy: -131.558130 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -396.482409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828266 (E_RNA) where: Base-Base interactions energy: -274.451 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.136 local terms energy: -122.240714 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.346 (S_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: 62 Temperature: 1.000000 Total energy: -390.333340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.572984 (E_RNA) where: Base-Base interactions energy: -270.346 where: short stacking energy: -124.789 Base-Backbone interact. energy: -1.378 local terms energy: -118.849517 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -346.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.228849 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.171 local terms energy: -117.130384 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -341.676231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757520 (E_RNA) where: Base-Base interactions energy: -228.174 where: short stacking energy: -98.245 Base-Backbone interact. energy: -0.707 local terms energy: -112.876646 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -372.225099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.225099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.248326 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -123.457 Base-Backbone interact. energy: -0.018 local terms energy: -124.309486 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -324.798602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.798602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.882183 (E_RNA) where: Base-Base interactions energy: -223.399 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.014 local terms energy: -101.469994 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -306.686246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.686246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.871386 (E_RNA) where: Base-Base interactions energy: -203.915 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.135 local terms energy: -102.821942 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.185 (S_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: 62 Temperature: 1.300000 Total energy: -314.534303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121619 (E_RNA) where: Base-Base interactions energy: -205.344 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.259 local terms energy: -109.518145 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.587 (S_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: 62 Temperature: 1.350000 Total energy: -297.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.321723 (E_RNA) where: Base-Base interactions energy: -194.911 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.129 local terms energy: -103.280909 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.392 (S_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: 63 Temperature: 0.900000 Total energy: -414.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.337851 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.173 local terms energy: -146.453860 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -406.092541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092541 (E_RNA) where: Base-Base interactions energy: -270.330 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.315 local terms energy: -135.448022 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -399.483177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.483177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.616462 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -127.714 Base-Backbone interact. energy: -0.405 local terms energy: -130.954246 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -331.440168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.440168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.453702 (E_RNA) where: Base-Base interactions energy: -206.926 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.028 local terms energy: -124.500214 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -330.181843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.181843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.222323 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.591 local terms energy: -100.688757 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.040 (S_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: 63 Temperature: 1.150000 Total energy: -335.856656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.856656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083159 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.265 local terms energy: -117.784578 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.227 (S_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: 63 Temperature: 1.200000 Total energy: -355.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.492649 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.333 local terms energy: -123.367308 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -310.074642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.403450 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -86.306 Base-Backbone interact. energy: -0.720 local terms energy: -104.139687 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.329 (S_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: -304.768656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.768656 (E_RNA) where: Base-Base interactions energy: -204.185 where: short stacking energy: -99.931 Base-Backbone interact. energy: -1.564 local terms energy: -99.019905 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -294.413870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794803 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -93.980 Base-Backbone interact. energy: -0.007 local terms energy: -98.928762 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -404.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.116050 (E_RNA) where: Base-Base interactions energy: -265.999 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.263 local terms energy: -137.853431 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -404.494195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.494195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.544164 (E_RNA) where: Base-Base interactions energy: -271.321 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.005 local terms energy: -133.218101 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -389.446266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.540447 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.004 local terms energy: -130.260958 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -344.026765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.026765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413570 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -122.441 Base-Backbone interact. energy: 0.116 local terms energy: -108.843600 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.387 (S_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: 64 Temperature: 1.100000 Total energy: -358.870983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.870983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901152 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.781 local terms energy: -108.531708 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -316.927190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.975227 (E_RNA) where: Base-Base interactions energy: -202.412 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.041 local terms energy: -114.522365 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.048 (S_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: 64 Temperature: 1.200000 Total energy: -309.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.466402 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.066 local terms energy: -109.385190 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. 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: -311.018467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.284070 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.070 local terms energy: -106.642328 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -318.258738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.258738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.394951 (E_RNA) where: Base-Base interactions energy: -215.060 where: short stacking energy: -102.309 Base-Backbone interact. energy: 0.427 local terms energy: -103.761542 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.136 (S_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: 64 Temperature: 1.350000 Total energy: -297.146684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.146684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.466850 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.052 local terms energy: -104.039095 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -406.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.456020 (E_RNA) where: Base-Base interactions energy: -273.206 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.005 local terms energy: -133.245239 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -403.307981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.397241 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.950 local terms energy: -128.785457 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -395.221646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.221646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339005 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.242 local terms energy: -137.998632 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.117 (S_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: 65 Temperature: 1.050000 Total energy: -355.125278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.125278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.387993 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.339 local terms energy: -124.698803 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.263 (S_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: 65 Temperature: 1.100000 Total energy: -365.307089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.307089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.407164 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.147 local terms energy: -123.965693 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.100 (S_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: 65 Temperature: 1.150000 Total energy: -335.832906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.214256 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -97.680 Base-Backbone interact. energy: -1.618 local terms energy: -113.149964 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.381 (S_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: -319.826126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.826126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.950322 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.502 local terms energy: -106.750876 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -313.520730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.520730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.771193 (E_RNA) where: Base-Base interactions energy: -212.415 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.105 local terms energy: -101.251283 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -302.598630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.598630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.706182 (E_RNA) where: Base-Base interactions energy: -199.850 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.865 local terms energy: -101.991282 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.108 (S_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: 65 Temperature: 1.350000 Total energy: -306.601900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.601900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.731219 (E_RNA) where: Base-Base interactions energy: -206.090 where: short stacking energy: -96.283 Base-Backbone interact. energy: 5.533 local terms energy: -106.174101 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -403.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.412608 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.290 local terms energy: -126.190635 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -397.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.675049 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.007 local terms energy: -129.026694 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.034 (S_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: -392.696492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.696492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.813139 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.154 local terms energy: -130.963575 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.117 (S_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: 66 Temperature: 1.050000 Total energy: -352.320284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.320284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663604 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.750 local terms energy: -118.488922 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.343 (S_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: 66 Temperature: 1.100000 Total energy: -339.027457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.027457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107066 (E_RNA) where: Base-Base interactions energy: -228.670 where: short stacking energy: -105.989 Base-Backbone interact. energy: 0.014 local terms energy: -110.450245 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.080 (S_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: 66 Temperature: 1.150000 Total energy: -349.462996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.462996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667035 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.706 local terms energy: -119.973449 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.204 (S_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: 66 Temperature: 1.200000 Total energy: -312.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694282 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.122 local terms energy: -105.899971 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -23.520 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -312.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889700 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.091 local terms energy: -111.713746 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -301.428476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.428476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.722583 (E_RNA) where: Base-Base interactions energy: -193.669 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.169 local terms energy: -107.885281 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.294 (S_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: 66 Temperature: 1.350000 Total energy: -283.601936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.997591 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.646 local terms energy: -91.736521 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -411.735489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.735489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.791254 (E_RNA) where: Base-Base interactions energy: -281.409 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.003 local terms energy: -130.379537 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. 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: -401.811838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.811838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817530 (E_RNA) where: Base-Base interactions energy: -274.069 where: short stacking energy: -129.691 Base-Backbone interact. energy: -0.451 local terms energy: -127.296876 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.006 (S_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: 67 Temperature: 1.000000 Total energy: -394.594365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.594365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655276 (E_RNA) where: Base-Base interactions energy: -273.225 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.166 local terms energy: -121.264608 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.061 (S_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: 67 Temperature: 1.050000 Total energy: -365.052983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.052983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.093180 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.294 local terms energy: -119.821878 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.040 (S_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: 67 Temperature: 1.100000 Total energy: -358.412818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.565416 (E_RNA) where: Base-Base interactions energy: -233.438 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.582 local terms energy: -124.545325 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.153 (S_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: 67 Temperature: 1.150000 Total energy: -344.072139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.183954 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -104.914 Base-Backbone interact. energy: 0.015 local terms energy: -115.199473 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.112 (S_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: 67 Temperature: 1.200000 Total energy: -327.888116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.888116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.098267 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -105.885 Base-Backbone interact. energy: 0.498 local terms energy: -105.235947 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -302.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.294358 (E_RNA) where: Base-Base interactions energy: -203.096 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.051 local terms energy: -100.147381 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -308.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196367 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -98.801 Base-Backbone interact. energy: -0.537 local terms energy: -105.994096 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.445 (S_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: 67 Temperature: 1.350000 Total energy: -280.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411415 (E_RNA) where: Base-Base interactions energy: -181.278 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.100 local terms energy: -99.033008 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -399.684156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785050 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.284 local terms energy: -130.154828 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -398.140795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.398958 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -128.731 Base-Backbone interact. energy: 0.180 local terms energy: -130.570133 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.258 (S_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: 68 Temperature: 1.000000 Total energy: -388.102857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208413 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.498 local terms energy: -125.651192 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.106 (S_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: 68 Temperature: 1.050000 Total energy: -366.054729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.054729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.179111 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.261 local terms energy: -125.600157 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.124 (S_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: 68 Temperature: 1.100000 Total energy: -336.141869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.141869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.928479 (E_RNA) where: Base-Base interactions energy: -225.098 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.145 local terms energy: -111.685153 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.787 (S_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: 68 Temperature: 1.150000 Total energy: -358.708901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.708901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.859936 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.154 local terms energy: -123.731900 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 0.151 (S_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: -317.467505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.467505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.477150 (E_RNA) where: Base-Base interactions energy: -210.718 where: short stacking energy: -101.067 Base-Backbone interact. energy: 0.152 local terms energy: -106.911136 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -319.327698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.327698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719126 (E_RNA) where: Base-Base interactions energy: -215.915 where: short stacking energy: -103.428 Base-Backbone interact. energy: -2.406 local terms energy: -101.398536 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -332.385610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.385610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548292 (E_RNA) where: Base-Base interactions energy: -223.810 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.007 local terms energy: -108.730595 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.163 (S_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: 68 Temperature: 1.350000 Total energy: -284.386480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.481500 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.071 local terms energy: -95.447792 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -392.638166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.638166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.906087 (E_RNA) where: Base-Base interactions energy: -261.432 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.093 local terms energy: -131.381016 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -388.074480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.206368 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.001 local terms energy: -135.511937 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -394.779318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732653 (E_RNA) where: Base-Base interactions energy: -270.464 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.727 local terms energy: -125.542104 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -362.557781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.557781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.655204 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.183 local terms energy: -115.763375 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -337.906948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.906948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.918036 (E_RNA) where: Base-Base interactions energy: -225.898 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.296 local terms energy: -111.724082 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.011 (S_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: 69 Temperature: 1.150000 Total energy: -351.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.362127 (E_RNA) where: Base-Base interactions energy: -232.788 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.645 local terms energy: -117.929396 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 0.033 (S_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: 69 Temperature: 1.200000 Total energy: -334.716379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.716379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.045281 (E_RNA) where: Base-Base interactions energy: -219.814 where: short stacking energy: -110.419 Base-Backbone interact. energy: -0.649 local terms energy: -114.582668 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.329 (S_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: 69 Temperature: 1.250000 Total energy: -308.411106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.411106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520207 (E_RNA) where: Base-Base interactions energy: -205.499 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.120 local terms energy: -102.901928 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -312.336046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.336046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.456020 (E_RNA) where: Base-Base interactions energy: -207.648 where: short stacking energy: -94.919 Base-Backbone interact. energy: -1.062 local terms energy: -103.745861 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.120 (S_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: 69 Temperature: 1.350000 Total energy: -309.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.032649 (E_RNA) where: Base-Base interactions energy: -211.854 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.676 local terms energy: -96.502947 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -402.741446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.741446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.949256 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.001 local terms energy: -139.678074 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -371.823202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.823202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981806 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.013 local terms energy: -125.958262 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.159 (S_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: 70 Temperature: 1.000000 Total energy: -395.064412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.064412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.237158 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -125.189 Base-Backbone interact. energy: 0.402 local terms energy: -132.358119 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.173 (S_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: 70 Temperature: 1.050000 Total energy: -334.560124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.560124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974353 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.580 local terms energy: -110.320959 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -344.809348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.809348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.981468 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.275 local terms energy: -113.453215 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.172 (S_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: 70 Temperature: 1.150000 Total energy: -324.372472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.241108 (E_RNA) where: Base-Base interactions energy: -218.156 where: short stacking energy: -96.526 Base-Backbone interact. energy: 0.047 local terms energy: -107.132781 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.869 (S_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: 70 Temperature: 1.200000 Total energy: -337.996594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.257115 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -108.161 Base-Backbone interact. energy: -0.691 local terms energy: -112.706845 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -315.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.387739 (E_RNA) where: Base-Base interactions energy: -218.043 where: short stacking energy: -101.242 Base-Backbone interact. energy: -0.445 local terms energy: -96.899668 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.097 (S_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: 70 Temperature: 1.300000 Total energy: -289.199120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.199120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.463674 (E_RNA) where: Base-Base interactions energy: -194.784 where: short stacking energy: -91.547 Base-Backbone interact. energy: 0.814 local terms energy: -95.494266 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -308.856057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.856057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.122093 (E_RNA) where: Base-Base interactions energy: -211.196 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.493 local terms energy: -98.419657 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -411.209462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.209462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.280053 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.456 local terms energy: -136.516683 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -405.089397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.089397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.109709 (E_RNA) where: Base-Base interactions energy: -278.387 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.241 local terms energy: -126.480943 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.020 (S_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: 71 Temperature: 1.000000 Total energy: -397.575197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.575197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.652063 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.671 local terms energy: -131.819381 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.077 (S_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: 71 Temperature: 1.050000 Total energy: -366.274157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.766567 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -114.109 Base-Backbone interact. energy: -0.392 local terms energy: -121.582770 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -352.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.421221 (E_RNA) where: Base-Base interactions energy: -234.958 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.345 local terms energy: -117.117862 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.364 (S_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: 71 Temperature: 1.150000 Total energy: -347.847773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032904 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.561 local terms energy: -120.295604 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.185 (S_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: 71 Temperature: 1.200000 Total energy: -286.263689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.263689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.681137 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.553 local terms energy: -91.960766 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -321.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.559302 (E_RNA) where: Base-Base interactions energy: -208.785 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.328 local terms energy: -112.446036 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -312.635196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.635196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.408800 (E_RNA) where: Base-Base interactions energy: -217.788 where: short stacking energy: -97.447 Base-Backbone interact. energy: 0.147 local terms energy: -95.767485 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -291.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.618269 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.405 local terms energy: -92.344870 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -393.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.310042 (E_RNA) where: Base-Base interactions energy: -264.790 where: short stacking energy: -122.839 Base-Backbone interact. energy: -1.632 local terms energy: -126.888008 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -404.077061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.077061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.077061 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -129.563 Base-Backbone interact. energy: -2.710 local terms energy: -136.012970 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -387.858242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.858242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.940641 (E_RNA) where: Base-Base interactions energy: -260.835 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.088 local terms energy: -127.017372 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.082 (S_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: 72 Temperature: 1.050000 Total energy: -385.596841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675345 (E_RNA) where: Base-Base interactions energy: -261.956 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.492 local terms energy: -124.211415 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -362.429823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.429823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.476281 (E_RNA) where: Base-Base interactions energy: -242.375 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.037 local terms energy: -120.063408 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -339.006336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.006336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.097112 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.203 local terms energy: -111.711870 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 1.091 (S_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: 72 Temperature: 1.200000 Total energy: -322.458340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.565953 (E_RNA) where: Base-Base interactions energy: -216.809 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.300 local terms energy: -105.457415 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -277.200329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.200329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.421394 (E_RNA) where: Base-Base interactions energy: -183.028 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.486 local terms energy: -94.907317 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -326.939260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.834510 (E_RNA) where: Base-Base interactions energy: -239.206 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.428 local terms energy: -88.200382 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.895 (S_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: 72 Temperature: 1.350000 Total energy: -302.471292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.705680 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.941 local terms energy: -98.996989 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. 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: -394.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528733 (E_RNA) where: Base-Base interactions energy: -264.407 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.004 local terms energy: -130.116964 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -402.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.485924 (E_RNA) where: Base-Base interactions energy: -272.391 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.113 local terms energy: -129.982267 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -391.110841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.138577 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.325 local terms energy: -126.732794 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.028 (S_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: 73 Temperature: 1.050000 Total energy: -392.498826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.498826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602376 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.152 local terms energy: -128.503548 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -380.866468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884262 (E_RNA) where: Base-Base interactions energy: -245.852 where: short stacking energy: -121.291 Base-Backbone interact. energy: -0.001 local terms energy: -135.031946 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.018 (S_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: 73 Temperature: 1.150000 Total energy: -343.152303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.152303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.175867 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.074 local terms energy: -117.112648 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.024 (S_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: 73 Temperature: 1.200000 Total energy: -307.497320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.497320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.531068 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.095 local terms energy: -100.946190 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.034 (S_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: 73 Temperature: 1.250000 Total energy: -307.665219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.665219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.079565 (E_RNA) where: Base-Base interactions energy: -202.165 where: short stacking energy: -100.077 Base-Backbone interact. energy: -1.984 local terms energy: -103.930098 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -264.592837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.260544 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -88.010 Base-Backbone interact. energy: -1.082 local terms energy: -90.288089 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 3.668 (S_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: 73 Temperature: 1.350000 Total energy: -289.945178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.945178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.215577 (E_RNA) where: Base-Base interactions energy: -190.659 where: short stacking energy: -95.305 Base-Backbone interact. energy: 0.790 local terms energy: -100.345933 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.270 (S_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: 74 Temperature: 0.900000 Total energy: -399.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.097633 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.336 local terms energy: -126.249210 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -400.704907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.704907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.704907 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -136.859 Base-Backbone interact. energy: 0.659 local terms energy: -131.431087 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -381.840100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.840100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185783 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.052 local terms energy: -120.394924 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.346 (S_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: 74 Temperature: 1.050000 Total energy: -405.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.564130 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.355 local terms energy: -141.506593 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -350.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.234979 (E_RNA) where: Base-Base interactions energy: -234.970 where: short stacking energy: -115.490 Base-Backbone interact. energy: -0.584 local terms energy: -114.681725 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.137 (S_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: 74 Temperature: 1.150000 Total energy: -358.357698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.357698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.395318 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -111.321 Base-Backbone interact. energy: -0.024 local terms energy: -120.349333 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.038 (S_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: 74 Temperature: 1.200000 Total energy: -325.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.367289 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.082 local terms energy: -99.705313 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -24.452 Dist. restrs. and SS energy: 0.234 (S_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: 74 Temperature: 1.250000 Total energy: -303.103130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.103130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422154 (E_RNA) where: Base-Base interactions energy: -199.995 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.207 local terms energy: -103.220395 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.319 (S_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: 74 Temperature: 1.300000 Total energy: -289.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405785 (E_RNA) where: Base-Base interactions energy: -187.302 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.150 local terms energy: -101.953431 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.168 (S_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: 74 Temperature: 1.350000 Total energy: -300.564691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.564691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.146448 (E_RNA) where: Base-Base interactions energy: -209.627 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.568 local terms energy: -90.950846 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.582 (S_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: 75 Temperature: 0.900000 Total energy: -405.242878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.242878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.310992 (E_RNA) where: Base-Base interactions energy: -267.427 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.649 local terms energy: -137.234769 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -403.583111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.583111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.865847 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.070 local terms energy: -136.911538 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.283 (S_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: -392.098924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.098924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.262385 (E_RNA) where: Base-Base interactions energy: -268.130 where: short stacking energy: -124.782 Base-Backbone interact. energy: -0.124 local terms energy: -124.008834 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.163 (S_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: 75 Temperature: 1.050000 Total energy: -368.380180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.380180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.001004 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -103.501 Base-Backbone interact. energy: 0.943 local terms energy: -121.311319 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.621 (S_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: 75 Temperature: 1.100000 Total energy: -356.781097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.781097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457953 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.336 local terms energy: -113.704282 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -332.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.955448 (E_RNA) where: Base-Base interactions energy: -219.877 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.610 local terms energy: -112.468558 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.481 (S_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: 75 Temperature: 1.200000 Total energy: -304.378605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.378605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.492019 (E_RNA) where: Base-Base interactions energy: -195.868 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.133 local terms energy: -108.491392 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.113 (S_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: 75 Temperature: 1.250000 Total energy: -305.136248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.136248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.325573 (E_RNA) where: Base-Base interactions energy: -212.302 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.045 local terms energy: -92.979117 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -296.396887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.396887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.420979 (E_RNA) where: Base-Base interactions energy: -193.886 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.471 local terms energy: -102.063747 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.024 (S_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: 75 Temperature: 1.350000 Total energy: -265.203875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.203875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.629267 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -76.253 Base-Backbone interact. energy: -1.723 local terms energy: -88.081141 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -407.594253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.594253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.769960 (E_RNA) where: Base-Base interactions energy: -279.117 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.257 local terms energy: -128.395252 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.176 (S_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: 76 Temperature: 0.950000 Total energy: -399.005931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.005931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054786 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.324 local terms energy: -134.687533 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.049 (S_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: 76 Temperature: 1.000000 Total energy: -359.599164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.599164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.045090 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -110.418 Base-Backbone interact. energy: -0.078 local terms energy: -116.224036 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.446 (S_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: -384.747779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.973315 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.244 local terms energy: -123.864682 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.226 (S_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: 76 Temperature: 1.100000 Total energy: -363.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017514 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.274 local terms energy: -115.980503 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -335.879675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.879675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.985209 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.104 local terms energy: -112.935916 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.106 (S_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: 76 Temperature: 1.200000 Total energy: -292.670679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.140044 (E_RNA) where: Base-Base interactions energy: -182.777 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.325 local terms energy: -113.038095 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -308.947338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.947338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196206 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.117 local terms energy: -93.013243 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.249 (S_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: 76 Temperature: 1.300000 Total energy: -299.012889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.012889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.406650 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.475 local terms energy: -97.857608 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -254.955501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.955501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.270578 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -80.110 Base-Backbone interact. energy: 0.068 local terms energy: -93.323799 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -405.226761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.262352 (E_RNA) where: Base-Base interactions energy: -272.649 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.100 local terms energy: -132.512869 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.036 (S_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: 77 Temperature: 0.950000 Total energy: -405.740191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036745 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.044 local terms energy: -132.158962 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.297 (S_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: 77 Temperature: 1.000000 Total energy: -381.706592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.706592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745807 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.663 local terms energy: -124.133276 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.039 (S_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: -390.495074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.495074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.567060 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.028 local terms energy: -129.358694 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.072 (S_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: 77 Temperature: 1.100000 Total energy: -367.246715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622553 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -114.929 Base-Backbone interact. energy: -2.370 local terms energy: -117.366406 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.376 (S_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: 77 Temperature: 1.150000 Total energy: -337.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.402206 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -106.393 Base-Backbone interact. energy: -0.251 local terms energy: -104.185024 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.565 (S_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: 77 Temperature: 1.200000 Total energy: -318.118013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.118013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.567320 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -94.637 Base-Backbone interact. energy: -1.059 local terms energy: -99.559010 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -314.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.269852 (E_RNA) where: Base-Base interactions energy: -203.525 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.679 local terms energy: -110.066408 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. 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: -299.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.308844 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.146 local terms energy: -100.795644 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -254.996087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.996087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306710 (E_RNA) where: Base-Base interactions energy: -166.533 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.272 local terms energy: -88.502318 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.311 (S_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: 78 Temperature: 0.900000 Total energy: -398.312663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.362390 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.160 local terms energy: -129.880566 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -400.129559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.165660 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -129.084 Base-Backbone interact. energy: -1.062 local terms energy: -129.070768 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.036 (S_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: -400.618780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.618780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722338 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -131.454 Base-Backbone interact. energy: -0.479 local terms energy: -128.847212 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -368.547603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.547603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.751489 (E_RNA) where: Base-Base interactions energy: -246.709 where: short stacking energy: -117.789 Base-Backbone interact. energy: -1.755 local terms energy: -120.287605 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.204 (S_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: 78 Temperature: 1.100000 Total energy: -335.226067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.226067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.597632 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.003 local terms energy: -121.502050 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.372 (S_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: 78 Temperature: 1.150000 Total energy: -357.478151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571249 (E_RNA) where: Base-Base interactions energy: -235.383 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.128 local terms energy: -122.060028 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.093 (S_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: 78 Temperature: 1.200000 Total energy: -318.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.397762 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -96.366 Base-Backbone interact. energy: 2.239 local terms energy: -110.126696 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -315.281848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.281848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.892078 (E_RNA) where: Base-Base interactions energy: -200.709 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.832 local terms energy: -114.350935 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -293.131695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.272022 (E_RNA) where: Base-Base interactions energy: -187.934 where: short stacking energy: -84.556 Base-Backbone interact. energy: -0.371 local terms energy: -104.966382 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -280.526086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.526086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.823193 (E_RNA) where: Base-Base interactions energy: -180.233 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.385 local terms energy: -100.205500 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.297 (S_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: 79 Temperature: 0.900000 Total energy: -408.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609829 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.271 local terms energy: -134.630697 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. 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: -406.178765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.178765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213879 (E_RNA) where: Base-Base interactions energy: -278.704 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.005 local terms energy: -127.504793 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -395.826546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.878003 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.938 local terms energy: -124.845485 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.051 (S_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: 79 Temperature: 1.050000 Total energy: -369.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132476 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -119.778 Base-Backbone interact. energy: -1.065 local terms energy: -120.137060 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.195 (S_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: 79 Temperature: 1.100000 Total energy: -350.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.780824 (E_RNA) where: Base-Base interactions energy: -238.841 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.411 local terms energy: -111.528871 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.160 (S_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: 79 Temperature: 1.150000 Total energy: -377.466960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.466960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513177 (E_RNA) where: Base-Base interactions energy: -268.595 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.319 local terms energy: -108.599476 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.046 (S_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: 79 Temperature: 1.200000 Total energy: -316.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.220598 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.362 local terms energy: -111.473261 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.201 (S_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: 79 Temperature: 1.250000 Total energy: -305.664604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.664604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683315 (E_RNA) where: Base-Base interactions energy: -204.681 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.584 local terms energy: -100.419012 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -284.513200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.733803 (E_RNA) where: Base-Base interactions energy: -192.968 where: short stacking energy: -83.343 Base-Backbone interact. energy: 0.535 local terms energy: -92.300793 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -290.472760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.472760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.368603 (E_RNA) where: Base-Base interactions energy: -190.828 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.586 local terms energy: -99.954574 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -406.636005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.636005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.636964 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -126.957 Base-Backbone interact. energy: -2.097 local terms energy: -132.323216 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -394.814644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.818997 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.288 local terms energy: -127.964313 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -411.101080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.101080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218615 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.155 local terms energy: -138.608114 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.118 (S_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: 80 Temperature: 1.050000 Total energy: -365.957054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.957054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.008298 (E_RNA) where: Base-Base interactions energy: -250.559 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.183 local terms energy: -115.265980 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.051 (S_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: 80 Temperature: 1.100000 Total energy: -352.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.895874 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.026 local terms energy: -117.191861 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.131 (S_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: 80 Temperature: 1.150000 Total energy: -351.147983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.147983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.371324 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.065 local terms energy: -116.760066 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.223 (S_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: 80 Temperature: 1.200000 Total energy: -346.294665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.294665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.825399 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.364 local terms energy: -117.075390 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.531 (S_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: 80 Temperature: 1.250000 Total energy: -331.647833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.647833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837822 (E_RNA) where: Base-Base interactions energy: -221.305 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.005 local terms energy: -110.527419 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. 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: -290.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.975379 (E_RNA) where: Base-Base interactions energy: -192.724 where: short stacking energy: -89.422 Base-Backbone interact. energy: 0.801 local terms energy: -99.052604 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -298.690050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.690050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.824686 (E_RNA) where: Base-Base interactions energy: -191.676 where: short stacking energy: -82.757 Base-Backbone interact. energy: -0.156 local terms energy: -106.993041 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.135 (S_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: 81 Temperature: 0.900000 Total energy: -407.158502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.158502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.158502 (E_RNA) where: Base-Base interactions energy: -273.346 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.166 local terms energy: -133.646458 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -399.713348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.713348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.714380 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.863 local terms energy: -132.070801 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.001 (S_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: 81 Temperature: 1.000000 Total energy: -388.593865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.632557 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.932 local terms energy: -126.871385 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -371.656419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814196 (E_RNA) where: Base-Base interactions energy: -252.578 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.001 local terms energy: -119.234385 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.158 (S_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: 81 Temperature: 1.100000 Total energy: -365.374163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.419184 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.319 local terms energy: -119.456179 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.045 (S_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: 81 Temperature: 1.150000 Total energy: -354.564253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.564253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.723995 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.042 local terms energy: -121.493646 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.160 (S_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: 81 Temperature: 1.200000 Total energy: -306.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.292318 (E_RNA) where: Base-Base interactions energy: -207.246 where: short stacking energy: -95.658 Base-Backbone interact. energy: -1.055 local terms energy: -97.990825 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -21.038 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -328.842232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.842232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.056365 (E_RNA) where: Base-Base interactions energy: -216.936 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.538 local terms energy: -111.582999 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -303.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046095 (E_RNA) where: Base-Base interactions energy: -199.494 where: short stacking energy: -98.720 Base-Backbone interact. energy: 0.583 local terms energy: -105.134940 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -288.729289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.729289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.919117 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -81.223 Base-Backbone interact. energy: -1.692 local terms energy: -100.526609 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -406.386444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.386444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.449083 (E_RNA) where: Base-Base interactions energy: -267.759 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.006 local terms energy: -138.683394 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -395.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.243123 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.838 local terms energy: -134.945510 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.164 (S_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: 82 Temperature: 1.000000 Total energy: -373.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006928 (E_RNA) where: Base-Base interactions energy: -244.161 where: short stacking energy: -121.629 Base-Backbone interact. energy: -0.002 local terms energy: -128.844162 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.979 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -374.098876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.098876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.321756 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.258 local terms energy: -120.299132 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.223 (S_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: 82 Temperature: 1.100000 Total energy: -376.834707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.029504 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.007 local terms energy: -121.201437 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.195 (S_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: 82 Temperature: 1.150000 Total energy: -362.840830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.840830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121306 (E_RNA) where: Base-Base interactions energy: -250.111 where: short stacking energy: -124.268 Base-Backbone interact. energy: -0.018 local terms energy: -112.992546 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.280 (S_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: 82 Temperature: 1.200000 Total energy: -301.314919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.314919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559033 (E_RNA) where: Base-Base interactions energy: -209.888 where: short stacking energy: -86.973 Base-Backbone interact. energy: -0.845 local terms energy: -90.825197 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.244 (S_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: 82 Temperature: 1.250000 Total energy: -320.963619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.404966 (E_RNA) where: Base-Base interactions energy: -216.947 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.098 local terms energy: -104.359934 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -301.876632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.066946 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.210 local terms energy: -95.399092 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.190 (S_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: 82 Temperature: 1.350000 Total energy: -303.580330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.580330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081289 (E_RNA) where: Base-Base interactions energy: -191.017 where: short stacking energy: -88.409 Base-Backbone interact. energy: -1.155 local terms energy: -111.909715 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -24.992 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -405.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.837800 (E_RNA) where: Base-Base interactions energy: -273.775 where: short stacking energy: -135.377 Base-Backbone interact. energy: -0.023 local terms energy: -132.040158 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -394.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989484 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.000 local terms energy: -123.599953 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.077 (S_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: 83 Temperature: 1.000000 Total energy: -382.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.398852 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.249 local terms energy: -134.061403 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.322 (S_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: -392.854491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.854491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.867545 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.753 local terms energy: -125.117114 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.013 (S_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: 83 Temperature: 1.100000 Total energy: -363.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538705 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -113.881 Base-Backbone interact. energy: 0.013 local terms energy: -122.459888 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.054 (S_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: 83 Temperature: 1.150000 Total energy: -353.701000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019265 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.007 local terms energy: -116.957367 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.318 (S_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: 83 Temperature: 1.200000 Total energy: -315.774974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.774974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.933482 (E_RNA) where: Base-Base interactions energy: -216.822 where: short stacking energy: -94.670 Base-Backbone interact. energy: -2.333 local terms energy: -96.778189 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.159 (S_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: 83 Temperature: 1.250000 Total energy: -297.971156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.971156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140013 (E_RNA) where: Base-Base interactions energy: -193.426 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.261 local terms energy: -104.452769 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.169 (S_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: 83 Temperature: 1.300000 Total energy: -333.113462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.892895 (E_RNA) where: Base-Base interactions energy: -230.274 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.649 local terms energy: -103.969895 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 1.779 (S_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: 83 Temperature: 1.350000 Total energy: -293.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.488385 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.149 local terms energy: -94.772594 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -418.540113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.674761 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -131.342 Base-Backbone interact. energy: -0.172 local terms energy: -133.006187 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.135 (S_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: 84 Temperature: 0.950000 Total energy: -400.266163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.266163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.402999 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -130.914 Base-Backbone interact. energy: 0.449 local terms energy: -132.548637 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.137 (S_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: -377.673797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.845738 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -115.579 Base-Backbone interact. energy: -1.137 local terms energy: -117.818177 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -388.902824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.902824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918731 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.001 local terms energy: -127.013577 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -358.415462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.712990 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.029 local terms energy: -114.262009 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -339.838510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.838510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.218878 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -109.796 Base-Backbone interact. energy: -0.454 local terms energy: -121.166641 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.380 (S_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: 84 Temperature: 1.200000 Total energy: -340.637876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.637876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.656983 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -108.259 Base-Backbone interact. energy: 0.198 local terms energy: -107.084985 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.019 (S_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: 84 Temperature: 1.250000 Total energy: -321.018393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.018393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.491256 (E_RNA) where: Base-Base interactions energy: -220.031 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.279 local terms energy: -101.181571 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -305.730246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.730246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820930 (E_RNA) where: Base-Base interactions energy: -202.217 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.058 local terms energy: -103.546802 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.091 (S_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: 84 Temperature: 1.350000 Total energy: -302.556891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.556891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.722705 (E_RNA) where: Base-Base interactions energy: -195.273 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.034 local terms energy: -107.416168 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -407.293558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.293558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.323869 (E_RNA) where: Base-Base interactions energy: -268.523 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.156 local terms energy: -138.644714 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.030 (S_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: 85 Temperature: 0.950000 Total energy: -399.081790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.081790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182257 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.211 local terms energy: -131.658949 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.100 (S_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: -361.066522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.066522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.263832 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -109.033 Base-Backbone interact. energy: -0.010 local terms energy: -119.606253 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -387.609760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.663300 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.024 local terms energy: -124.382372 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.054 (S_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: 85 Temperature: 1.100000 Total energy: -371.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.121941 (E_RNA) where: Base-Base interactions energy: -253.084 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.087 local terms energy: -118.951222 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.253 (S_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: 85 Temperature: 1.150000 Total energy: -350.137660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.137660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.500152 (E_RNA) where: Base-Base interactions energy: -236.948 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.128 local terms energy: -113.424652 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.362 (S_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: 85 Temperature: 1.200000 Total energy: -320.757509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.793002 (E_RNA) where: Base-Base interactions energy: -204.405 where: short stacking energy: -88.818 Base-Backbone interact. energy: 0.092 local terms energy: -116.480022 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -299.002983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.002983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058101 (E_RNA) where: Base-Base interactions energy: -193.418 where: short stacking energy: -91.272 Base-Backbone interact. energy: -1.208 local terms energy: -104.432108 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.055 (S_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: 85 Temperature: 1.300000 Total energy: -306.195040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.195040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474940 (E_RNA) where: Base-Base interactions energy: -203.793 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.204 local terms energy: -102.478302 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.280 (S_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: 85 Temperature: 1.350000 Total energy: -280.590841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.590841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.999943 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -87.647 Base-Backbone interact. energy: -0.747 local terms energy: -99.554279 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -404.443118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.443118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.470835 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.036 local terms energy: -132.209452 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.028 (S_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: 86 Temperature: 0.950000 Total energy: -396.313687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.384243 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.280 local terms energy: -128.885670 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -393.061967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626706 (E_RNA) where: Base-Base interactions energy: -270.028 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.099 local terms energy: -123.500194 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.565 (S_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: -376.673059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.673059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.991813 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.483 local terms energy: -116.583553 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -337.198490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.198490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.364862 (E_RNA) where: Base-Base interactions energy: -226.303 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.002 local terms energy: -111.059950 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.166 (S_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: 86 Temperature: 1.150000 Total energy: -339.077462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.077462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.315743 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -100.483 Base-Backbone interact. energy: -0.031 local terms energy: -111.709003 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.238 (S_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: 86 Temperature: 1.200000 Total energy: -323.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998221 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -97.193 Base-Backbone interact. energy: -1.045 local terms energy: -100.175722 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.166 (S_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: 86 Temperature: 1.250000 Total energy: -310.496529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.525580 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.146 local terms energy: -98.580484 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.029 (S_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: 86 Temperature: 1.300000 Total energy: -309.335392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.335392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.527843 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.014 local terms energy: -110.542178 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.192 (S_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: 86 Temperature: 1.350000 Total energy: -273.718550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.718550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841437 (E_RNA) where: Base-Base interactions energy: -178.384 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.747 local terms energy: -94.709892 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -410.080360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.080360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.214649 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.006 local terms energy: -135.255986 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.134 (S_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: 87 Temperature: 0.950000 Total energy: -395.539173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.539173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.869131 (E_RNA) where: Base-Base interactions energy: -270.260 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.604 local terms energy: -125.005033 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.330 (S_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: 87 Temperature: 1.000000 Total energy: -387.529346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.529346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039281 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -115.098 Base-Backbone interact. energy: 0.448 local terms energy: -122.597255 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.510 (S_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: -379.385813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.753358 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.031 local terms energy: -121.227430 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -357.180138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.237741 (E_RNA) where: Base-Base interactions energy: -248.241 where: short stacking energy: -118.050 Base-Backbone interact. energy: 2.176 local terms energy: -111.172542 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.058 (S_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: 87 Temperature: 1.150000 Total energy: -329.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.573662 (E_RNA) where: Base-Base interactions energy: -220.092 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.851 local terms energy: -108.630041 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -25.794 Dist. restrs. and SS energy: 0.095 (S_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: 87 Temperature: 1.200000 Total energy: -314.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.306781 (E_RNA) where: Base-Base interactions energy: -213.290 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.365 local terms energy: -100.651629 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.064 (S_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: 87 Temperature: 1.250000 Total energy: -311.384042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.384042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.280280 (E_RNA) where: Base-Base interactions energy: -200.567 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.014 local terms energy: -111.699667 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.896 (S_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: 87 Temperature: 1.300000 Total energy: -317.240843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.344622 (E_RNA) where: Base-Base interactions energy: -214.377 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.858 local terms energy: -102.109990 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.104 (S_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: 87 Temperature: 1.350000 Total energy: -286.106284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.106284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.241182 (E_RNA) where: Base-Base interactions energy: -193.822 where: short stacking energy: -88.280 Base-Backbone interact. energy: -1.078 local terms energy: -91.341225 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -410.981799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.981799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.029761 (E_RNA) where: Base-Base interactions energy: -276.174 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.034 local terms energy: -133.821419 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.048 (S_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: 88 Temperature: 0.950000 Total energy: -397.081636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.086090 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.218 local terms energy: -131.624439 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.004 (S_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: 88 Temperature: 1.000000 Total energy: -379.319478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.319478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.768523 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.102 local terms energy: -113.390200 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.449 (S_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: -391.413442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413442 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.112 local terms energy: -118.464745 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -347.891858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.891858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.210638 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -117.984 Base-Backbone interact. energy: -0.125 local terms energy: -108.390581 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -328.840760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052450 (E_RNA) where: Base-Base interactions energy: -208.020 where: short stacking energy: -97.661 Base-Backbone interact. energy: -1.210 local terms energy: -119.822196 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -318.053044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.826280 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -101.183 Base-Backbone interact. energy: -0.186 local terms energy: -112.407706 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.773 (S_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: 88 Temperature: 1.250000 Total energy: -294.028209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.028209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.916315 (E_RNA) where: Base-Base interactions energy: -202.126 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.609 local terms energy: -92.182023 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.888 (S_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: 88 Temperature: 1.300000 Total energy: -317.481289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.592493 (E_RNA) where: Base-Base interactions energy: -217.269 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.681 local terms energy: -99.642034 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.111 (S_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: 88 Temperature: 1.350000 Total energy: -292.518602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.518602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.531657 (E_RNA) where: Base-Base interactions energy: -194.893 where: short stacking energy: -85.871 Base-Backbone interact. energy: -2.481 local terms energy: -95.157880 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -408.765984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.951798 (E_RNA) where: Base-Base interactions energy: -274.269 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.291 local terms energy: -134.392243 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.186 (S_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: 89 Temperature: 0.950000 Total energy: -403.277296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.277296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366082 (E_RNA) where: Base-Base interactions energy: -273.005 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.354 local terms energy: -130.007301 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.089 (S_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: 89 Temperature: 1.000000 Total energy: -382.641642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.641642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.678205 (E_RNA) where: Base-Base interactions energy: -253.232 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.005 local terms energy: -129.441262 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -376.200737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.200737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.513464 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.259 local terms energy: -115.887685 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.313 (S_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: 89 Temperature: 1.100000 Total energy: -362.908284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.908284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.940676 (E_RNA) where: Base-Base interactions energy: -239.321 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.616 local terms energy: -123.004327 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.032 (S_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: 89 Temperature: 1.150000 Total energy: -330.495029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757147 (E_RNA) where: Base-Base interactions energy: -217.440 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.991 local terms energy: -112.326894 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -327.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.028507 (E_RNA) where: Base-Base interactions energy: -213.538 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.074 local terms energy: -114.416477 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.460 (S_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: 89 Temperature: 1.250000 Total energy: -301.110391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.687687 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.054 local terms energy: -104.163192 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.577 (S_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: 89 Temperature: 1.300000 Total energy: -310.645929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774606 (E_RNA) where: Base-Base interactions energy: -205.999 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.248 local terms energy: -104.527255 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.129 (S_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: 89 Temperature: 1.350000 Total energy: -298.763835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.763835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.012831 (E_RNA) where: Base-Base interactions energy: -200.319 where: short stacking energy: -96.246 Base-Backbone interact. energy: -0.853 local terms energy: -97.840727 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -409.225815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.225815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.379322 (E_RNA) where: Base-Base interactions energy: -273.432 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.363 local terms energy: -135.584866 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.154 (S_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: 90 Temperature: 0.950000 Total energy: -399.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.437412 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -129.859 Base-Backbone interact. energy: -1.407 local terms energy: -132.239959 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.052 (S_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: -382.940618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145228 (E_RNA) where: Base-Base interactions energy: -261.011 where: short stacking energy: -118.994 Base-Backbone interact. energy: 0.734 local terms energy: -122.867888 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -380.935685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.935685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.526273 (E_RNA) where: Base-Base interactions energy: -253.242 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.631 local terms energy: -127.653308 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.591 (S_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: 90 Temperature: 1.100000 Total energy: -360.394433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.394433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.403753 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -112.274 Base-Backbone interact. energy: -1.034 local terms energy: -122.885734 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.009 (S_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: 90 Temperature: 1.150000 Total energy: -327.980554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771953 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -110.582 Base-Backbone interact. energy: -0.089 local terms energy: -105.724345 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -321.188417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.256862 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -99.497 Base-Backbone interact. energy: -0.544 local terms energy: -106.918918 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.068 (S_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: 90 Temperature: 1.250000 Total energy: -316.465338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.465338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.748904 (E_RNA) where: Base-Base interactions energy: -216.842 where: short stacking energy: -98.493 Base-Backbone interact. energy: -0.038 local terms energy: -99.868673 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.284 (S_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: 90 Temperature: 1.300000 Total energy: -293.490592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.571805 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -89.574 Base-Backbone interact. energy: 0.072 local terms energy: -100.190243 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.081 (S_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: 90 Temperature: 1.350000 Total energy: -283.933376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.933376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106978 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.304 local terms energy: -99.273295 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -407.196338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.196338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310425 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -130.834 Base-Backbone interact. energy: -1.160 local terms energy: -139.262736 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.114 (S_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: -400.866281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.866281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.882296 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.129 local terms energy: -130.470510 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -385.709709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.709709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.066876 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.516 local terms energy: -128.692803 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.357 (S_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: 91 Temperature: 1.050000 Total energy: -361.831860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.915336 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.107 local terms energy: -119.459141 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -360.271514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.378327 (E_RNA) where: Base-Base interactions energy: -238.638 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.807 local terms energy: -120.933582 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -327.884121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.992678 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.606 local terms energy: -109.245094 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.109 (S_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: 91 Temperature: 1.200000 Total energy: -317.096746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.096746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.127703 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -95.146 Base-Backbone interact. energy: -0.124 local terms energy: -102.290800 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.031 (S_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: 91 Temperature: 1.250000 Total energy: -329.846397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.846397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.944802 (E_RNA) where: Base-Base interactions energy: -221.893 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.585 local terms energy: -107.466294 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.098 (S_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: 91 Temperature: 1.300000 Total energy: -293.070626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.070626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.550737 (E_RNA) where: Base-Base interactions energy: -191.214 where: short stacking energy: -81.820 Base-Backbone interact. energy: -1.140 local terms energy: -101.196470 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.480 (S_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: 91 Temperature: 1.350000 Total energy: -314.180763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.575500 (E_RNA) where: Base-Base interactions energy: -216.942 where: short stacking energy: -101.201 Base-Backbone interact. energy: -1.380 local terms energy: -96.253697 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.395 (S_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: 92 Temperature: 0.900000 Total energy: -408.400708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.400708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.500616 (E_RNA) where: Base-Base interactions energy: -270.618 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.011 local terms energy: -137.872368 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -405.841827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.841827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.843928 (E_RNA) where: Base-Base interactions energy: -281.972 where: short stacking energy: -128.545 Base-Backbone interact. energy: -1.190 local terms energy: -122.681584 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.002 (S_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: 92 Temperature: 1.000000 Total energy: -394.133200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.133200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.611469 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.072 local terms energy: -128.089408 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.478 (S_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: -365.537281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.608900 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.012 local terms energy: -117.712029 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.072 (S_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: -369.258222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.258222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.282143 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.293 local terms energy: -120.261263 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.024 (S_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: 92 Temperature: 1.150000 Total energy: -312.977357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.977357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.081916 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.965 local terms energy: -98.234134 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.105 (S_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: 92 Temperature: 1.200000 Total energy: -335.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.274513 (E_RNA) where: Base-Base interactions energy: -220.885 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.783 local terms energy: -113.606339 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.241 (S_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: 92 Temperature: 1.250000 Total energy: -305.570183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.570183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.693862 (E_RNA) where: Base-Base interactions energy: -198.644 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.095 local terms energy: -106.954897 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.124 (S_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: 92 Temperature: 1.300000 Total energy: -313.875644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.875644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.269315 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.484 local terms energy: -100.580771 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.394 (S_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: 92 Temperature: 1.350000 Total energy: -286.235516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.235516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.454305 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -86.727 Base-Backbone interact. energy: -2.149 local terms energy: -96.185024 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.219 (S_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: 93 Temperature: 0.900000 Total energy: -405.758959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.758959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.789604 (E_RNA) where: Base-Base interactions energy: -277.608 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.005 local terms energy: -128.177478 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.031 (S_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: 93 Temperature: 0.950000 Total energy: -404.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.302319 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.870 local terms energy: -132.090108 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -400.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.974392 (E_RNA) where: Base-Base interactions energy: -269.973 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.618 local terms energy: -130.383277 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.046 (S_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: 93 Temperature: 1.050000 Total energy: -368.238561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.238561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.451711 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.110 local terms energy: -118.118336 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.213 (S_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: 93 Temperature: 1.100000 Total energy: -358.045996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.116737 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.433 local terms energy: -119.913757 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -364.656008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.656008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.721532 (E_RNA) where: Base-Base interactions energy: -248.589 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.066 local terms energy: -116.066110 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.066 (S_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: 93 Temperature: 1.200000 Total energy: -341.880766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.880766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.503060 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -105.559 Base-Backbone interact. energy: 0.164 local terms energy: -114.027631 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -31.832 Dist. restrs. and SS energy: 0.622 (S_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: 93 Temperature: 1.250000 Total energy: -305.212524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.212524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.748490 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.275 local terms energy: -112.685613 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -296.698918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.698918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753704 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.297 local terms energy: -89.908891 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.055 (S_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: 93 Temperature: 1.350000 Total energy: -295.729902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.729902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.107450 (E_RNA) where: Base-Base interactions energy: -198.934 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.331 local terms energy: -96.841899 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.378 (S_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: 94 Temperature: 0.900000 Total energy: -399.993176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.062102 (E_RNA) where: Base-Base interactions energy: -264.366 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.278 local terms energy: -135.417963 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.069 (S_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: -378.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.392738 (E_RNA) where: Base-Base interactions energy: -261.536 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.207 local terms energy: -116.649782 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -379.203113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.302537 (E_RNA) where: Base-Base interactions energy: -265.577 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.310 local terms energy: -113.415786 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.099 (S_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: 94 Temperature: 1.050000 Total energy: -391.994995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.994995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.158797 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.105 local terms energy: -129.383091 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -352.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175136 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.497 local terms energy: -120.207169 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.584 (S_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: 94 Temperature: 1.150000 Total energy: -342.771119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.771119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892587 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -109.178 Base-Backbone interact. energy: -1.335 local terms energy: -112.380892 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.121 (S_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: 94 Temperature: 1.200000 Total energy: -327.216022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.344216 (E_RNA) where: Base-Base interactions energy: -219.425 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.118 local terms energy: -107.802035 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.128 (S_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: 94 Temperature: 1.250000 Total energy: -338.691707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.691707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.780668 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.100 local terms energy: -109.137181 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -293.905704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.905704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.728673 (E_RNA) where: Base-Base interactions energy: -193.496 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.112 local terms energy: -103.120581 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 2.823 (S_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: 94 Temperature: 1.350000 Total energy: -263.297912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.297912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.662754 (E_RNA) where: Base-Base interactions energy: -165.621 where: short stacking energy: -78.305 Base-Backbone interact. energy: -1.360 local terms energy: -100.682220 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 4.365 (S_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: 95 Temperature: 0.900000 Total energy: -407.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994535 (E_RNA) where: Base-Base interactions energy: -272.613 where: short stacking energy: -128.999 Base-Backbone interact. energy: -1.342 local terms energy: -134.039993 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -393.029929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292239 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.002 local terms energy: -132.536443 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -380.027127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.027127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.130890 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -117.398 Base-Backbone interact. energy: -2.080 local terms energy: -128.177284 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.104 (S_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: 95 Temperature: 1.050000 Total energy: -377.037250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.037250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.516741 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.002 local terms energy: -134.290467 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.479 (S_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: 95 Temperature: 1.100000 Total energy: -343.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590969 (E_RNA) where: Base-Base interactions energy: -225.019 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.099 local terms energy: -118.472963 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.104 (S_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: 95 Temperature: 1.150000 Total energy: -319.589191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.066657 (E_RNA) where: Base-Base interactions energy: -204.728 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.598 local terms energy: -114.740961 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -332.153980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.153980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266119 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.043 local terms energy: -116.742380 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.112 (S_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: 95 Temperature: 1.250000 Total energy: -320.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938340 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.665 local terms energy: -95.041075 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. 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: -307.886816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.886816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.011472 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -94.678 Base-Backbone interact. energy: 0.932 local terms energy: -92.515403 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.125 (S_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: 95 Temperature: 1.350000 Total energy: -275.259436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566081 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.010 local terms energy: -97.571415 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.307 (S_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: 96 Temperature: 0.900000 Total energy: -414.749405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.749405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.750312 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.211 local terms energy: -139.714088 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -409.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.137343 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -132.353 Base-Backbone interact. energy: 0.077 local terms energy: -127.403567 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.807 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -375.181827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.181827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.383728 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.167 local terms energy: -127.069734 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.202 (S_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: 96 Temperature: 1.050000 Total energy: -371.447936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.447936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687856 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.432 local terms energy: -113.641680 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.240 (S_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: 96 Temperature: 1.100000 Total energy: -342.899199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.899199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.941039 (E_RNA) where: Base-Base interactions energy: -234.138 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.310 local terms energy: -108.493238 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.042 (S_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: 96 Temperature: 1.150000 Total energy: -345.692141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.692141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.084493 (E_RNA) where: Base-Base interactions energy: -236.837 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.088 local terms energy: -109.159316 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.392 (S_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: 96 Temperature: 1.200000 Total energy: -343.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.610571 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -104.244 Base-Backbone interact. energy: -1.508 local terms energy: -116.773317 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -314.477725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.477725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.641772 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.022 local terms energy: -96.087109 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. 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: -310.058055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.058055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.713698 (E_RNA) where: Base-Base interactions energy: -206.214 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.571 local terms energy: -103.928683 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.656 (S_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: 96 Temperature: 1.350000 Total energy: -283.916357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.916357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.566945 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -88.711 Base-Backbone interact. energy: 0.020 local terms energy: -96.474242 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.651 (S_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: 97 Temperature: 0.900000 Total energy: -391.976278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.976278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.080473 (E_RNA) where: Base-Base interactions energy: -263.916 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.758 local terms energy: -127.406479 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -401.920861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.920861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.089729 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.943 local terms energy: -129.891237 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.169 (S_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: 97 Temperature: 1.000000 Total energy: -372.898562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.898562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101189 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.125 local terms energy: -126.882336 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -385.845829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.845829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.885716 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.007 local terms energy: -121.308386 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -358.665855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.665855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.867892 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.130 local terms energy: -124.224349 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -343.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297452 (E_RNA) where: Base-Base interactions energy: -219.992 where: short stacking energy: -92.421 Base-Backbone interact. energy: -1.172 local terms energy: -122.133750 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.185 (S_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: 97 Temperature: 1.200000 Total energy: -326.699190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.699190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.073835 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.287 local terms energy: -104.992164 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.375 (S_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: -328.868960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281617 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.257 local terms energy: -107.710434 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.413 (S_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: 97 Temperature: 1.300000 Total energy: -308.866209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.946589 (E_RNA) where: Base-Base interactions energy: -209.041 where: short stacking energy: -94.515 Base-Backbone interact. energy: -1.580 local terms energy: -98.326042 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.080 (S_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: 97 Temperature: 1.350000 Total energy: -263.127890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.127890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.604663 (E_RNA) where: Base-Base interactions energy: -168.141 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.441 local terms energy: -95.022345 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.477 (S_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: 98 Temperature: 0.900000 Total energy: -407.659801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.659801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.724957 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.308 local terms energy: -138.092656 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.065 (S_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: 98 Temperature: 0.950000 Total energy: -402.864542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.864542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.037291 (E_RNA) where: Base-Base interactions energy: -270.686 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.007 local terms energy: -132.344212 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -372.531314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531314 (E_RNA) where: Base-Base interactions energy: -261.428 where: short stacking energy: -119.455 Base-Backbone interact. energy: -2.016 local terms energy: -109.087319 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -24.737 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -377.166582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456184 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.010 local terms energy: -124.666392 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.290 (S_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: 98 Temperature: 1.100000 Total energy: -378.754057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015184 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.368 local terms energy: -117.697392 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.261 (S_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: -337.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.715601 (E_RNA) where: Base-Base interactions energy: -219.993 where: short stacking energy: -102.883 Base-Backbone interact. energy: -2.171 local terms energy: -115.551161 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -335.726081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.726081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.011564 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.977 local terms energy: -115.607586 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.285 (S_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: 98 Temperature: 1.250000 Total energy: -321.147218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.147218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.340751 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.224 local terms energy: -100.182707 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.194 (S_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: 98 Temperature: 1.300000 Total energy: -315.809083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.089164 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.056 local terms energy: -95.652738 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.280 (S_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: 98 Temperature: 1.350000 Total energy: -299.713547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.835618 (E_RNA) where: Base-Base interactions energy: -201.595 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.292 local terms energy: -97.948496 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -410.699439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.699439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.714004 (E_RNA) where: Base-Base interactions energy: -273.633 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.605 local terms energy: -136.475990 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.015 (S_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: 99 Temperature: 0.950000 Total energy: -399.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.748533 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -133.810 Base-Backbone interact. energy: 0.150 local terms energy: -126.675263 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -363.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936750 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.871 local terms energy: -116.230650 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.089 (S_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: 99 Temperature: 1.050000 Total energy: -390.319123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.319123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.471693 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.372 local terms energy: -128.907013 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.153 (S_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: 99 Temperature: 1.100000 Total energy: -355.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.970797 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.131 local terms energy: -120.772083 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -351.606944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.606944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.636609 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -110.270 Base-Backbone interact. energy: -1.254 local terms energy: -118.753944 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -316.784619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.784619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912871 (E_RNA) where: Base-Base interactions energy: -222.531 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.742 local terms energy: -93.640368 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.128 (S_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: 99 Temperature: 1.250000 Total energy: -300.989483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.989483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250032 (E_RNA) where: Base-Base interactions energy: -190.067 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.119 local terms energy: -111.064427 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -302.843244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.120422 (E_RNA) where: Base-Base interactions energy: -194.490 where: short stacking energy: -93.171 Base-Backbone interact. energy: -0.868 local terms energy: -107.763215 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.277 (S_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: 99 Temperature: 1.350000 Total energy: -288.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.637021 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.204 local terms energy: -94.724440 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -9.195 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.467 (S_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: 100 Temperature: 0.900000 Total energy: -403.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.546474 (E_RNA) where: Base-Base interactions energy: -275.024 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.349 local terms energy: -128.173343 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.086 (S_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: 100 Temperature: 0.950000 Total energy: -398.639130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.639130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655719 (E_RNA) where: Base-Base interactions energy: -262.533 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.092 local terms energy: -136.030568 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.017 (S_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: 100 Temperature: 1.000000 Total energy: -382.584937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.679471 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.298 local terms energy: -120.973999 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -350.173432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.173432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.541804 (E_RNA) where: Base-Base interactions energy: -228.418 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.206 local terms energy: -121.917235 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.368 (S_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: 100 Temperature: 1.100000 Total energy: -350.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.953432 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.020 local terms energy: -124.079208 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.175 (S_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: 100 Temperature: 1.150000 Total energy: -341.164177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.164177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.911262 (E_RNA) where: Base-Base interactions energy: -226.974 where: short stacking energy: -107.020 Base-Backbone interact. energy: -0.497 local terms energy: -114.440081 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -303.756420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.756420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.059670 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.988 local terms energy: -102.639307 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.303 (S_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: 100 Temperature: 1.250000 Total energy: -299.282775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.404946 (E_RNA) where: Base-Base interactions energy: -202.847 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.305 local terms energy: -96.252529 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.122 (S_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: 100 Temperature: 1.300000 Total energy: -290.271382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.271382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.704408 (E_RNA) where: Base-Base interactions energy: -203.935 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.487 local terms energy: -86.282016 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -301.975270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.975270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.596373 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -89.434 Base-Backbone interact. energy: -0.042 local terms energy: -91.601324 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 1.621 (S_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: 101 Temperature: 0.900000 Total energy: -406.844284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.844284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.036442 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -129.004 Base-Backbone interact. energy: -0.179 local terms energy: -128.684524 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.192 (S_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: 101 Temperature: 0.950000 Total energy: -403.769351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.769351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.812033 (E_RNA) where: Base-Base interactions energy: -274.801 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.156 local terms energy: -128.855334 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.043 (S_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: 101 Temperature: 1.000000 Total energy: -392.861367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078241 (E_RNA) where: Base-Base interactions energy: -267.607 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.006 local terms energy: -125.465410 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.217 (S_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: 101 Temperature: 1.050000 Total energy: -374.438414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.438414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125835 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.001 local terms energy: -131.511723 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -330.023814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.149283 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.315 local terms energy: -105.704219 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.125 (S_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: 101 Temperature: 1.150000 Total energy: -310.883385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.883385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.907736 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.421 local terms energy: -104.936745 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.024 (S_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: 101 Temperature: 1.200000 Total energy: -360.562971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617774 (E_RNA) where: Base-Base interactions energy: -239.021 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.272 local terms energy: -121.324361 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.055 (S_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: 101 Temperature: 1.250000 Total energy: -310.291428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.291428 (E_RNA) where: Base-Base interactions energy: -204.468 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.566 local terms energy: -105.257159 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -296.906239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.906239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.130409 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.017 local terms energy: -89.263046 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -278.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.730592 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -87.244 Base-Backbone interact. energy: -0.767 local terms energy: -82.817787 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.079 (S_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: 102 Temperature: 0.900000 Total energy: -408.401039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.401039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.769597 (E_RNA) where: Base-Base interactions energy: -277.370 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.418 local terms energy: -130.981688 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.369 (S_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: 102 Temperature: 0.950000 Total energy: -405.158278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.158278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.199091 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.526 local terms energy: -131.937495 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.041 (S_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: 102 Temperature: 1.000000 Total energy: -394.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.783392 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.611 local terms energy: -133.263027 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.010 (S_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: 102 Temperature: 1.050000 Total energy: -366.631064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.752588 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.705 local terms energy: -124.151757 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.122 (S_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: 102 Temperature: 1.100000 Total energy: -330.479105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.479105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.540296 (E_RNA) where: Base-Base interactions energy: -215.484 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.110 local terms energy: -114.946247 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.061 (S_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: 102 Temperature: 1.150000 Total energy: -314.970267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778892 (E_RNA) where: Base-Base interactions energy: -204.141 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.970 local terms energy: -110.668325 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.809 (S_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: 102 Temperature: 1.200000 Total energy: -360.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.434140 (E_RNA) where: Base-Base interactions energy: -251.332 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.248 local terms energy: -108.854123 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.261 (S_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: 102 Temperature: 1.250000 Total energy: -339.870302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.118020 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.165 local terms energy: -115.137347 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: -303.164820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565693 (E_RNA) where: Base-Base interactions energy: -205.195 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.128 local terms energy: -98.242515 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.401 (S_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: 102 Temperature: 1.350000 Total energy: -313.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.534307 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -97.008 Base-Backbone interact. energy: -0.092 local terms energy: -105.935863 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.102 (S_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: 103 Temperature: 0.900000 Total energy: -408.086826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.086826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.115366 (E_RNA) where: Base-Base interactions energy: -274.212 where: short stacking energy: -129.391 Base-Backbone interact. energy: 0.281 local terms energy: -134.184020 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.029 (S_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: 103 Temperature: 0.950000 Total energy: -387.076660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.076660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.096250 (E_RNA) where: Base-Base interactions energy: -263.060 where: short stacking energy: -127.273 Base-Backbone interact. energy: -0.362 local terms energy: -123.673800 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.020 (S_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: 103 Temperature: 1.000000 Total energy: -381.846216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.846216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895196 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.039 local terms energy: -121.861900 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.049 (S_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: 103 Temperature: 1.050000 Total energy: -369.832923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.832923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109671 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -125.102 Base-Backbone interact. energy: -1.205 local terms energy: -108.385260 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.277 (S_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: 103 Temperature: 1.100000 Total energy: -345.909502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.909502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.333375 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -110.072 Base-Backbone interact. energy: -1.025 local terms energy: -119.661017 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.424 (S_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: 103 Temperature: 1.150000 Total energy: -373.674616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.674616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777335 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.092 local terms energy: -123.419178 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.103 (S_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: -300.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.729461 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.439 local terms energy: -93.934090 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -310.818819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.818819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.928751 (E_RNA) where: Base-Base interactions energy: -219.193 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.633 local terms energy: -91.102523 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.110 (S_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: 103 Temperature: 1.300000 Total energy: -303.282783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.282783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.483612 (E_RNA) where: Base-Base interactions energy: -201.265 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.210 local terms energy: -102.008735 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.201 (S_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: 103 Temperature: 1.350000 Total energy: -284.922487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.922487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.070305 (E_RNA) where: Base-Base interactions energy: -187.294 where: short stacking energy: -85.271 Base-Backbone interact. energy: -1.265 local terms energy: -96.511961 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.148 (S_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: 104 Temperature: 0.900000 Total energy: -408.509389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.577834 (E_RNA) where: Base-Base interactions energy: -272.400 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.002 local terms energy: -136.176184 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.068 (S_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: 104 Temperature: 0.950000 Total energy: -397.962728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.962728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.042237 (E_RNA) where: Base-Base interactions energy: -261.220 where: short stacking energy: -123.158 Base-Backbone interact. energy: -1.747 local terms energy: -135.075536 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.080 (S_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: 104 Temperature: 1.000000 Total energy: -396.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.903477 (E_RNA) where: Base-Base interactions energy: -269.075 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.370 local terms energy: -127.458646 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.461 (S_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: 104 Temperature: 1.050000 Total energy: -379.054013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.054013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.175908 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.868 local terms energy: -116.206327 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.122 (S_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: -370.447752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.623037 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -111.885 Base-Backbone interact. energy: 0.195 local terms energy: -115.469764 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.175 (S_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: 104 Temperature: 1.150000 Total energy: -340.941107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.022039 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -109.760 Base-Backbone interact. energy: -0.323 local terms energy: -122.135848 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -335.014572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.014572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107218 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -102.094 Base-Backbone interact. energy: 0.436 local terms energy: -113.507113 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.093 (S_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: 104 Temperature: 1.250000 Total energy: -303.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128632 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.398 local terms energy: -98.307391 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.055 (S_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: 104 Temperature: 1.300000 Total energy: -311.516798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.516798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981354 (E_RNA) where: Base-Base interactions energy: -205.331 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.933 local terms energy: -105.717870 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.465 (S_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: 104 Temperature: 1.350000 Total energy: -303.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.788191 (E_RNA) where: Base-Base interactions energy: -202.484 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.836 local terms energy: -100.467472 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.297 (S_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: 105 Temperature: 0.900000 Total energy: -410.776191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.776191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.201548 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -134.302 Base-Backbone interact. energy: -0.292 local terms energy: -136.726890 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.425 (S_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: 105 Temperature: 0.950000 Total energy: -402.362454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.392164 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.096 local terms energy: -130.446815 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.030 (S_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: 105 Temperature: 1.000000 Total energy: -393.521222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.521222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642478 (E_RNA) where: Base-Base interactions energy: -266.935 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.033 local terms energy: -126.674926 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.121 (S_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: 105 Temperature: 1.050000 Total energy: -387.432447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494799 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.615 local terms energy: -124.527490 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.062 (S_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: 105 Temperature: 1.100000 Total energy: -347.369173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.369173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.469450 (E_RNA) where: Base-Base interactions energy: -223.224 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.008 local terms energy: -124.236755 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -328.847754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.847754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927769 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.137 local terms energy: -109.273084 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.080 (S_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: 105 Temperature: 1.200000 Total energy: -311.331016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.331016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.544296 (E_RNA) where: Base-Base interactions energy: -201.866 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.012 local terms energy: -109.666908 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -345.446343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.488487 (E_RNA) where: Base-Base interactions energy: -229.088 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.025 local terms energy: -116.375369 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.042 (S_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: 105 Temperature: 1.300000 Total energy: -315.167141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.167141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249409 (E_RNA) where: Base-Base interactions energy: -215.026 where: short stacking energy: -104.276 Base-Backbone interact. energy: 0.212 local terms energy: -100.435409 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.082 (S_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: 105 Temperature: 1.350000 Total energy: -263.694778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.694778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.334945 (E_RNA) where: Base-Base interactions energy: -172.192 where: short stacking energy: -81.276 Base-Backbone interact. energy: 0.435 local terms energy: -93.578033 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 1.640 (S_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: 106 Temperature: 0.900000 Total energy: -406.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.554653 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.637 local terms energy: -127.538229 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -399.626995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.626995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.681863 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.024 local terms energy: -126.041947 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.055 (S_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: 106 Temperature: 1.000000 Total energy: -396.529325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.529325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.548040 (E_RNA) where: Base-Base interactions energy: -266.862 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.538 local terms energy: -129.147989 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -369.881332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.881332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.981076 (E_RNA) where: Base-Base interactions energy: -241.789 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.075 local terms energy: -128.116829 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.100 (S_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: 106 Temperature: 1.100000 Total energy: -350.860372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.860372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118798 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -109.005 Base-Backbone interact. energy: -0.431 local terms energy: -116.059199 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -344.129663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.199872 (E_RNA) where: Base-Base interactions energy: -229.998 where: short stacking energy: -109.201 Base-Backbone interact. energy: -0.392 local terms energy: -113.809506 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.070 (S_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: 106 Temperature: 1.200000 Total energy: -353.028445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305068 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -111.193 Base-Backbone interact. energy: 0.534 local terms energy: -117.810109 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. 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: -324.897063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.897063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086771 (E_RNA) where: Base-Base interactions energy: -218.201 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.863 local terms energy: -106.022266 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.190 (S_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: 106 Temperature: 1.300000 Total energy: -302.860391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.860391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.892455 (E_RNA) where: Base-Base interactions energy: -196.942 where: short stacking energy: -91.565 Base-Backbone interact. energy: -0.237 local terms energy: -105.713097 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.032 (S_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: 106 Temperature: 1.350000 Total energy: -290.722613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.722613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074758 (E_RNA) where: Base-Base interactions energy: -193.301 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.311 local terms energy: -97.462569 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.352 (S_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: 107 Temperature: 0.900000 Total energy: -398.915287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.915287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.943823 (E_RNA) where: Base-Base interactions energy: -271.592 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.104 local terms energy: -127.247500 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.029 (S_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: 107 Temperature: 0.950000 Total energy: -400.827507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.827507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.868536 (E_RNA) where: Base-Base interactions energy: -269.617 where: short stacking energy: -128.719 Base-Backbone interact. energy: 1.449 local terms energy: -132.700238 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -392.456524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.617323 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.091 local terms energy: -129.352609 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -374.699528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.752932 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.242 local terms energy: -121.030640 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -356.814759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.814759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.814759 (E_RNA) where: Base-Base interactions energy: -238.591 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.004 local terms energy: -118.219820 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -16.205 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -340.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861696 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.492 local terms energy: -113.740541 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.124 (S_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: 107 Temperature: 1.200000 Total energy: -350.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.485350 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.245 local terms energy: -108.212486 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.074 (S_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: 107 Temperature: 1.250000 Total energy: -313.062714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.062714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389904 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.286 local terms energy: -101.529929 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -334.647365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.647365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314520 (E_RNA) where: Base-Base interactions energy: -226.461 where: short stacking energy: -108.633 Base-Backbone interact. energy: -1.276 local terms energy: -107.577675 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.667 (S_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: 107 Temperature: 1.350000 Total energy: -299.490362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.490362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.779967 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.147 local terms energy: -104.325784 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.290 (S_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: 108 Temperature: 0.900000 Total energy: -402.592453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.592453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601868 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -131.998 Base-Backbone interact. energy: -0.008 local terms energy: -130.152418 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.009 (S_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: 108 Temperature: 0.950000 Total energy: -396.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.991348 (E_RNA) where: Base-Base interactions energy: -267.004 where: short stacking energy: -129.620 Base-Backbone interact. energy: -2.083 local terms energy: -127.904201 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -395.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.651324 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.411 local terms energy: -131.503762 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -374.496048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.496048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.597171 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -120.039 Base-Backbone interact. energy: 0.131 local terms energy: -121.181990 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.101 (S_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: 108 Temperature: 1.100000 Total energy: -361.554027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.554027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.554027 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.696 local terms energy: -118.476598 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -29.887 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -360.727814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.727814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565741 (E_RNA) where: Base-Base interactions energy: -248.049 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.733 local terms energy: -112.783570 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.838 (S_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: -307.975125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.114949 (E_RNA) where: Base-Base interactions energy: -204.282 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.501 local terms energy: -103.332053 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -332.047449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.047449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.113366 (E_RNA) where: Base-Base interactions energy: -221.952 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.041 local terms energy: -110.120010 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -303.036626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216896 (E_RNA) where: Base-Base interactions energy: -208.686 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.715 local terms energy: -93.816136 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.180 (S_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: 108 Temperature: 1.350000 Total energy: -295.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.830611 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.601 local terms energy: -92.666276 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.723 (S_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: 109 Temperature: 0.900000 Total energy: -397.675180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.866909 (E_RNA) where: Base-Base interactions energy: -266.425 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.219 local terms energy: -131.223424 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.192 (S_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: 109 Temperature: 0.950000 Total energy: -405.694754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.694754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.741134 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -127.834 Base-Backbone interact. energy: -1.063 local terms energy: -131.316694 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.046 (S_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: 109 Temperature: 1.000000 Total energy: -386.600080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.705552 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.004 local terms energy: -118.373733 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.105 (S_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: 109 Temperature: 1.050000 Total energy: -363.759990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.829621 (E_RNA) where: Base-Base interactions energy: -245.948 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.335 local terms energy: -117.546215 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -363.346064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.381748 (E_RNA) where: Base-Base interactions energy: -248.784 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.033 local terms energy: -114.564751 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.036 (S_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: 109 Temperature: 1.150000 Total energy: -359.460994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.460994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.519791 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.267 local terms energy: -117.843636 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 0.059 (S_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: 109 Temperature: 1.200000 Total energy: -297.702146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.702146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.826495 (E_RNA) where: Base-Base interactions energy: -191.286 where: short stacking energy: -87.987 Base-Backbone interact. energy: -0.208 local terms energy: -106.332071 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -303.176957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.176957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.395300 (E_RNA) where: Base-Base interactions energy: -193.271 where: short stacking energy: -83.173 Base-Backbone interact. energy: -1.704 local terms energy: -108.421025 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -323.545398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.687353 (E_RNA) where: Base-Base interactions energy: -219.977 where: short stacking energy: -109.558 Base-Backbone interact. energy: 0.504 local terms energy: -104.214164 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.142 (S_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: 109 Temperature: 1.350000 Total energy: -287.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.608767 (E_RNA) where: Base-Base interactions energy: -182.591 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.339 local terms energy: -105.678872 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.868 (S_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: 110 Temperature: 0.900000 Total energy: -403.290336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.290336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.314436 (E_RNA) where: Base-Base interactions energy: -275.128 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.645 local terms energy: -127.540945 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.024 (S_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: 110 Temperature: 0.950000 Total energy: -400.431965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.434622 (E_RNA) where: Base-Base interactions energy: -274.772 where: short stacking energy: -136.950 Base-Backbone interact. energy: 0.562 local terms energy: -126.224871 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.003 (S_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: 110 Temperature: 1.000000 Total energy: -394.776049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.776049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.875180 (E_RNA) where: Base-Base interactions energy: -272.313 where: short stacking energy: -124.048 Base-Backbone interact. energy: 0.594 local terms energy: -123.155748 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.099 (S_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: 110 Temperature: 1.050000 Total energy: -381.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.628368 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -120.842 Base-Backbone interact. energy: 0.672 local terms energy: -125.055132 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.267 (S_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: 110 Temperature: 1.100000 Total energy: -360.813716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.813716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115631 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.663 local terms energy: -109.543359 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.302 (S_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: 110 Temperature: 1.150000 Total energy: -368.400487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539822 (E_RNA) where: Base-Base interactions energy: -256.706 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.960 local terms energy: -110.874247 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.139 (S_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: 110 Temperature: 1.200000 Total energy: -319.908054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.908054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.834237 (E_RNA) where: Base-Base interactions energy: -211.405 where: short stacking energy: -96.243 Base-Backbone interact. energy: 0.216 local terms energy: -109.645461 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -310.137193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.137193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.159601 (E_RNA) where: Base-Base interactions energy: -207.583 where: short stacking energy: -95.303 Base-Backbone interact. energy: 0.102 local terms energy: -102.678062 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.022 (S_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: 110 Temperature: 1.300000 Total energy: -309.252703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.326712 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.221 local terms energy: -101.501001 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. 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: -288.878705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.356783 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.326 local terms energy: -101.127719 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.478 (S_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: 111 Temperature: 0.900000 Total energy: -399.063764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.242493 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.861 local terms energy: -127.413110 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.179 (S_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: 111 Temperature: 0.950000 Total energy: -402.090577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.186809 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -131.309 Base-Backbone interact. energy: -0.054 local terms energy: -134.402226 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.096 (S_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: 111 Temperature: 1.000000 Total energy: -397.934387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.934387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.004904 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.533 local terms energy: -133.261087 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -373.057262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.057262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090679 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.513 local terms energy: -122.815880 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.033 (S_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: 111 Temperature: 1.100000 Total energy: -340.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.135872 (E_RNA) where: Base-Base interactions energy: -224.068 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.860 local terms energy: -115.208146 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.073 (S_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: 111 Temperature: 1.150000 Total energy: -344.265053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.265053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.514329 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -114.486 Base-Backbone interact. energy: 0.965 local terms energy: -116.141119 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.249 (S_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: 111 Temperature: 1.200000 Total energy: -330.297416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.687242 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -98.935 Base-Backbone interact. energy: -0.003 local terms energy: -112.631256 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.390 (S_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: 111 Temperature: 1.250000 Total energy: -295.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.034198 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.892 local terms energy: -102.970038 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -296.000002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.000002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.216381 (E_RNA) where: Base-Base interactions energy: -196.545 where: short stacking energy: -93.143 Base-Backbone interact. energy: 0.045 local terms energy: -99.716459 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -290.247239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.247239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.565506 (E_RNA) where: Base-Base interactions energy: -203.652 where: short stacking energy: -99.558 Base-Backbone interact. energy: -1.162 local terms energy: -85.752056 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.318 (S_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: 112 Temperature: 0.900000 Total energy: -415.438223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.438223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.438223 (E_RNA) where: Base-Base interactions energy: -275.453 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.178 local terms energy: -139.806785 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -409.170876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.170876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.211543 (E_RNA) where: Base-Base interactions energy: -273.755 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.384 local terms energy: -135.072394 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -398.522460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.522460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.614600 (E_RNA) where: Base-Base interactions energy: -267.367 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.161 local terms energy: -131.086990 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -366.474372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.474372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.490719 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.563 local terms energy: -122.095912 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -356.154448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.162806 (E_RNA) where: Base-Base interactions energy: -232.662 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.668 local terms energy: -122.832675 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.008 (S_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: 112 Temperature: 1.150000 Total energy: -330.588630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.588630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.818410 (E_RNA) where: Base-Base interactions energy: -208.950 where: short stacking energy: -105.706 Base-Backbone interact. energy: -0.468 local terms energy: -121.400602 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.230 (S_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: 112 Temperature: 1.200000 Total energy: -339.735823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.735823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909868 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -110.277 Base-Backbone interact. energy: -1.918 local terms energy: -108.212208 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.174 (S_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: 112 Temperature: 1.250000 Total energy: -327.035245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.035245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494651 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.210 local terms energy: -98.590105 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -294.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.563393 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.145 local terms energy: -110.268414 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.099 (S_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: 112 Temperature: 1.350000 Total energy: -285.012524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.012524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.456206 (E_RNA) where: Base-Base interactions energy: -191.460 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.274 local terms energy: -94.722569 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 1.444 (S_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: 113 Temperature: 0.900000 Total energy: -402.329012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.376380 (E_RNA) where: Base-Base interactions energy: -276.982 where: short stacking energy: -131.611 Base-Backbone interact. energy: 0.448 local terms energy: -125.842227 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.047 (S_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: 113 Temperature: 0.950000 Total energy: -407.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.921377 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.261 local terms energy: -132.117397 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -396.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.690584 (E_RNA) where: Base-Base interactions energy: -269.341 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.685 local terms energy: -126.665075 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.008 (S_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: 113 Temperature: 1.050000 Total energy: -366.260101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343741 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.163 local terms energy: -122.380318 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -352.306534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.306534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.364699 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.095 local terms energy: -121.920710 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.058 (S_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: 113 Temperature: 1.150000 Total energy: -351.702089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.929698 (E_RNA) where: Base-Base interactions energy: -238.934 where: short stacking energy: -109.006 Base-Backbone interact. energy: -1.822 local terms energy: -111.173291 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.228 (S_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: 113 Temperature: 1.200000 Total energy: -333.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062183 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.435 local terms energy: -111.162688 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -334.961177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.961177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.069742 (E_RNA) where: Base-Base interactions energy: -220.825 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.197 local terms energy: -114.048448 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.109 (S_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: 113 Temperature: 1.300000 Total energy: -315.720545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.720545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.300480 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.229 local terms energy: -109.921307 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.580 (S_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: 113 Temperature: 1.350000 Total energy: -281.839842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.839842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.994036 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.148 local terms energy: -97.921307 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.154 (S_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: 114 Temperature: 0.900000 Total energy: -402.255644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.255644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.533180 (E_RNA) where: Base-Base interactions energy: -268.910 where: short stacking energy: -129.713 Base-Backbone interact. energy: 0.148 local terms energy: -133.771348 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -400.082689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.082689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256981 (E_RNA) where: Base-Base interactions energy: -277.038 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.240 local terms energy: -122.978085 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -372.827173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.827173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.902342 (E_RNA) where: Base-Base interactions energy: -243.544 where: short stacking energy: -123.390 Base-Backbone interact. energy: -1.283 local terms energy: -128.074797 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.075 (S_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: 114 Temperature: 1.050000 Total energy: -386.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551286 (E_RNA) where: Base-Base interactions energy: -268.205 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.246 local terms energy: -118.100860 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.018 (S_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: 114 Temperature: 1.100000 Total energy: -363.105162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472323 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.159 local terms energy: -118.582254 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.367 (S_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: 114 Temperature: 1.150000 Total energy: -319.286762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.286762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.382508 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -91.577 Base-Backbone interact. energy: -1.943 local terms energy: -113.776859 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -318.197033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.197033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.418052 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.698 local terms energy: -101.325365 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -306.636375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.636375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.698215 (E_RNA) where: Base-Base interactions energy: -211.743 where: short stacking energy: -101.476 Base-Backbone interact. energy: 0.100 local terms energy: -95.054591 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -306.810347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.810347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190374 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -92.940 Base-Backbone interact. energy: -0.279 local terms energy: -105.698471 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.380 (S_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: 114 Temperature: 1.350000 Total energy: -290.326982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.326982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369122 (E_RNA) where: Base-Base interactions energy: -193.493 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.246 local terms energy: -96.630276 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.042 (S_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: 115 Temperature: 0.900000 Total energy: -409.167722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.167722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.173816 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.374 local terms energy: -135.825950 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.006 (S_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: 115 Temperature: 0.950000 Total energy: -399.396923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506249 (E_RNA) where: Base-Base interactions energy: -264.976 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.070 local terms energy: -134.460036 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.109 (S_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: 115 Temperature: 1.000000 Total energy: -385.456908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.456908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.524072 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.941 local terms energy: -117.713811 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.067 (S_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: 115 Temperature: 1.050000 Total energy: -376.811981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008961 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -120.471 Base-Backbone interact. energy: -0.056 local terms energy: -124.977702 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.197 (S_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: 115 Temperature: 1.100000 Total energy: -379.244983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.244983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.307324 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.866 local terms energy: -123.529204 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.062 (S_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: 115 Temperature: 1.150000 Total energy: -347.817708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.817708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.294025 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.796 local terms energy: -112.929595 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.476 (S_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: 115 Temperature: 1.200000 Total energy: -328.031609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.232204 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -95.616 Base-Backbone interact. energy: -0.065 local terms energy: -110.068880 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -327.144799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.271911 (E_RNA) where: Base-Base interactions energy: -214.990 where: short stacking energy: -109.621 Base-Backbone interact. energy: -1.117 local terms energy: -111.164633 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -317.059283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.327398 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -103.090 Base-Backbone interact. energy: -1.933 local terms energy: -100.020767 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.268 (S_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: 115 Temperature: 1.350000 Total energy: -277.919807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.919807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.005929 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.516 local terms energy: -82.775185 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.086 (S_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: 116 Temperature: 0.900000 Total energy: -411.609547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.609547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.753847 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.248 local terms energy: -136.424183 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.144 (S_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: 116 Temperature: 0.950000 Total energy: -390.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.361230 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.945 local terms energy: -127.399851 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.083 (S_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: 116 Temperature: 1.000000 Total energy: -379.252568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.256903 (E_RNA) where: Base-Base interactions energy: -251.281 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.923 local terms energy: -127.052120 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.004 (S_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: 116 Temperature: 1.050000 Total energy: -390.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.285414 (E_RNA) where: Base-Base interactions energy: -263.381 where: short stacking energy: -125.521 Base-Backbone interact. energy: -0.955 local terms energy: -126.950217 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.292 (S_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: 116 Temperature: 1.100000 Total energy: -362.911220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.911220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182634 (E_RNA) where: Base-Base interactions energy: -245.237 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.283 local terms energy: -117.662131 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.271 (S_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: 116 Temperature: 1.150000 Total energy: -350.488871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.889005 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -105.102 Base-Backbone interact. energy: -1.056 local terms energy: -105.701277 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.400 (S_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: 116 Temperature: 1.200000 Total energy: -314.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.589966 (E_RNA) where: Base-Base interactions energy: -202.714 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.641 local terms energy: -111.235421 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. 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: -323.328669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.328669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612699 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.688 local terms energy: -107.012611 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.284 (S_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: 116 Temperature: 1.300000 Total energy: -301.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130938 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.314 local terms energy: -103.770123 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -300.543853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.543853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048458 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -92.132 Base-Backbone interact. energy: 0.504 local terms energy: -105.351262 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.505 (S_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: 117 Temperature: 0.900000 Total energy: -412.029140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.029140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.106514 (E_RNA) where: Base-Base interactions energy: -276.555 where: short stacking energy: -137.072 Base-Backbone interact. energy: 0.227 local terms energy: -135.778593 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.077 (S_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: 117 Temperature: 0.950000 Total energy: -398.789770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.789770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.004670 (E_RNA) where: Base-Base interactions energy: -269.790 where: short stacking energy: -126.124 Base-Backbone interact. energy: -1.746 local terms energy: -127.468721 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.215 (S_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: 117 Temperature: 1.000000 Total energy: -384.160618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.340944 (E_RNA) where: Base-Base interactions energy: -262.251 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.011 local terms energy: -122.079057 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.180 (S_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: 117 Temperature: 1.050000 Total energy: -378.910027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.910027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.993131 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.016 local terms energy: -126.709379 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.083 (S_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: 117 Temperature: 1.100000 Total energy: -348.983926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.983926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.074777 (E_RNA) where: Base-Base interactions energy: -232.990 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.154 local terms energy: -115.930830 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.091 (S_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: 117 Temperature: 1.150000 Total energy: -342.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.445899 (E_RNA) where: Base-Base interactions energy: -229.353 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.852 local terms energy: -112.240646 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.012 (S_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: 117 Temperature: 1.200000 Total energy: -300.391980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.391980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.590337 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -96.169 Base-Backbone interact. energy: -1.928 local terms energy: -101.505856 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.198 (S_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: 117 Temperature: 1.250000 Total energy: -303.231265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.231265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.309049 (E_RNA) where: Base-Base interactions energy: -201.638 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.396 local terms energy: -101.274677 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.078 (S_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: 117 Temperature: 1.300000 Total energy: -305.156724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.156724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.299955 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.071 local terms energy: -101.800865 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -296.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.196221 (E_RNA) where: Base-Base interactions energy: -194.436 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.310 local terms energy: -102.450667 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.249 (S_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: 118 Temperature: 0.900000 Total energy: -407.288131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.288131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584612 (E_RNA) where: Base-Base interactions energy: -273.031 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.014 local terms energy: -134.539854 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -396.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.526328 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.436 local terms energy: -132.380828 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.525 (S_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: 118 Temperature: 1.000000 Total energy: -387.955668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.955668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.205431 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.580 local terms energy: -118.783512 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.250 (S_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: 118 Temperature: 1.050000 Total energy: -386.684568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.684568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698735 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.805 local terms energy: -119.664330 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.014 (S_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: -337.970813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.970813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.426038 (E_RNA) where: Base-Base interactions energy: -231.724 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.521 local terms energy: -106.180958 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.455 (S_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: 118 Temperature: 1.150000 Total energy: -337.057032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.057032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.057032 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.446 local terms energy: -113.406095 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -25.905 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: 118 Temperature: 1.200000 Total energy: -320.469722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.469722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.524083 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.551 local terms energy: -102.672090 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -307.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.525155 (E_RNA) where: Base-Base interactions energy: -201.786 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.654 local terms energy: -105.085382 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -331.933263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.933263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.577586 (E_RNA) where: Base-Base interactions energy: -215.226 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.133 local terms energy: -117.218450 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.644 (S_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: 118 Temperature: 1.350000 Total energy: -297.954054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.954054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.174760 (E_RNA) where: Base-Base interactions energy: -214.472 where: short stacking energy: -93.400 Base-Backbone interact. energy: -1.633 local terms energy: -82.069588 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -8.755 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.221 (S_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: 119 Temperature: 0.900000 Total energy: -406.200939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.200939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.288486 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -128.159 Base-Backbone interact. energy: -1.356 local terms energy: -132.368735 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -382.491727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.491727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.572122 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.052 local terms energy: -122.476374 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -408.928374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.928374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.933293 (E_RNA) where: Base-Base interactions energy: -277.138 where: short stacking energy: -127.486 Base-Backbone interact. energy: -0.776 local terms energy: -131.019886 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -351.298678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.298678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315087 (E_RNA) where: Base-Base interactions energy: -231.455 where: short stacking energy: -113.641 Base-Backbone interact. energy: -1.005 local terms energy: -118.855141 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.016 (S_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: -341.560779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631337 (E_RNA) where: Base-Base interactions energy: -225.462 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.688 local terms energy: -115.480568 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.071 (S_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: 119 Temperature: 1.150000 Total energy: -353.051825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161972 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.899 local terms energy: -121.147776 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -328.401212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.401212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.402427 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.310 local terms energy: -109.142618 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -358.705575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.705575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.164898 (E_RNA) where: Base-Base interactions energy: -239.188 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.009 local terms energy: -119.968003 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. 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: -308.754729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.861261 (E_RNA) where: Base-Base interactions energy: -201.212 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.065 local terms energy: -107.584159 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.107 (S_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: 119 Temperature: 1.350000 Total energy: -302.017748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.017748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593168 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.374 local terms energy: -90.239859 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -396.323951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.323951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.709992 (E_RNA) where: Base-Base interactions energy: -270.892 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.005 local terms energy: -125.812688 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.386 (S_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: 120 Temperature: 0.950000 Total energy: -394.950667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.950667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.393789 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -128.211 Base-Backbone interact. energy: -0.612 local terms energy: -131.560585 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -390.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.690834 (E_RNA) where: Base-Base interactions energy: -261.071 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.539 local terms energy: -129.080558 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -374.481878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.481878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596390 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.001 local terms energy: -120.288115 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.115 (S_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: 120 Temperature: 1.100000 Total energy: -356.593873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.593873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.306843 (E_RNA) where: Base-Base interactions energy: -234.055 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.710 local terms energy: -122.541950 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -374.606286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628036 (E_RNA) where: Base-Base interactions energy: -249.831 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.016 local terms energy: -124.780786 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -345.695987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.695987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765764 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.602 local terms energy: -104.590731 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -322.906271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.906271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.139426 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -106.370 Base-Backbone interact. energy: 1.366 local terms energy: -99.258248 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -301.357444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.357444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.571540 (E_RNA) where: Base-Base interactions energy: -198.055 where: short stacking energy: -98.564 Base-Backbone interact. energy: 0.431 local terms energy: -103.947240 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.214 (S_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: 120 Temperature: 1.350000 Total energy: -275.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.693426 (E_RNA) where: Base-Base interactions energy: -183.505 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.573 local terms energy: -91.614945 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -406.818587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.002055 (E_RNA) where: Base-Base interactions energy: -281.275 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.003 local terms energy: -125.723922 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.183 (S_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: 121 Temperature: 0.950000 Total energy: -401.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.618695 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.696 local terms energy: -130.992823 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.004 (S_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: 121 Temperature: 1.000000 Total energy: -393.108297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.108297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.154570 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.264 local terms energy: -121.702463 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.046 (S_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: 121 Temperature: 1.050000 Total energy: -379.579742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.579742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696695 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.740 local terms energy: -117.632192 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.117 (S_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: 121 Temperature: 1.100000 Total energy: -364.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.193145 (E_RNA) where: Base-Base interactions energy: -243.557 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.010 local terms energy: -121.626567 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -381.132727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.264997 (E_RNA) where: Base-Base interactions energy: -256.341 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.101 local terms energy: -124.823749 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -328.022583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.648750 (E_RNA) where: Base-Base interactions energy: -211.277 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.588 local terms energy: -116.783816 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -302.989962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.989962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.989962 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.133 local terms energy: -102.516840 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -325.685129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.712219 (E_RNA) where: Base-Base interactions energy: -225.910 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.155 local terms energy: -99.647495 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -284.148841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.148841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.646756 (E_RNA) where: Base-Base interactions energy: -187.457 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.262 local terms energy: -96.927625 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.498 (S_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: 122 Temperature: 0.900000 Total energy: -408.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.491007 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.119 local terms energy: -135.410248 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -407.811791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.811791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826992 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.697 local terms energy: -136.382759 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.015 (S_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: 122 Temperature: 1.000000 Total energy: -381.397186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.542750 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.307 local terms energy: -126.035520 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.146 (S_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: 122 Temperature: 1.050000 Total energy: -387.920767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.964879 (E_RNA) where: Base-Base interactions energy: -263.435 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.326 local terms energy: -124.204625 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.044 (S_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: 122 Temperature: 1.100000 Total energy: -351.023173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.023173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.050799 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.775 local terms energy: -111.148009 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.028 (S_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: 122 Temperature: 1.150000 Total energy: -359.441362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.441362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.664854 (E_RNA) where: Base-Base interactions energy: -238.798 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.673 local terms energy: -120.193961 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.223 (S_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: 122 Temperature: 1.200000 Total energy: -341.079493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.079493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.339803 (E_RNA) where: Base-Base interactions energy: -229.243 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.342 local terms energy: -111.754549 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -345.877448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.877448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.940440 (E_RNA) where: Base-Base interactions energy: -231.473 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.745 local terms energy: -113.723311 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.063 (S_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: 122 Temperature: 1.300000 Total energy: -290.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.188764 (E_RNA) where: Base-Base interactions energy: -197.047 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.014 local terms energy: -95.127686 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. 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: -286.256868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.256868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.642174 (E_RNA) where: Base-Base interactions energy: -183.885 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.080 local terms energy: -102.676733 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.385 (S_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: 123 Temperature: 0.900000 Total energy: -405.965173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.965173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.227626 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.100 local terms energy: -132.439821 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -398.477593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515628 (E_RNA) where: Base-Base interactions energy: -262.684 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.013 local terms energy: -135.818763 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.038 (S_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: 123 Temperature: 1.000000 Total energy: -385.222357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.351615 (E_RNA) where: Base-Base interactions energy: -262.540 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.002 local terms energy: -122.809536 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -357.937111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.937111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.946888 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.115 local terms energy: -118.146187 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.010 (S_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: 123 Temperature: 1.100000 Total energy: -384.161131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.161131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.188287 (E_RNA) where: Base-Base interactions energy: -261.834 where: short stacking energy: -120.449 Base-Backbone interact. energy: -1.457 local terms energy: -120.897875 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.027 (S_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: 123 Temperature: 1.150000 Total energy: -346.632527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.858552 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.058 local terms energy: -120.323605 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.226 (S_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: 123 Temperature: 1.200000 Total energy: -336.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.995560 (E_RNA) where: Base-Base interactions energy: -222.298 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.558 local terms energy: -114.139099 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -290.668592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.598514 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.158 local terms energy: -100.884682 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 2.930 (S_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: 123 Temperature: 1.300000 Total energy: -320.719450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.719450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819431 (E_RNA) where: Base-Base interactions energy: -227.370 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.136 local terms energy: -93.313851 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -263.899548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.899548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.047253 (E_RNA) where: Base-Base interactions energy: -168.615 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.301 local terms energy: -95.131264 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.148 (S_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: -411.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.642266 (E_RNA) where: Base-Base interactions energy: -276.755 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.018 local terms energy: -134.869255 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.020 (S_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: 124 Temperature: 0.950000 Total energy: -411.174238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.174238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.230789 (E_RNA) where: Base-Base interactions energy: -278.614 where: short stacking energy: -127.624 Base-Backbone interact. energy: -2.778 local terms energy: -129.839071 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.057 (S_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: 124 Temperature: 1.000000 Total energy: -391.500271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.500271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516135 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.864 local terms energy: -129.872037 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -348.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922748 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.345 local terms energy: -119.157424 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.131 (S_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: 124 Temperature: 1.100000 Total energy: -369.259108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.259108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.363730 (E_RNA) where: Base-Base interactions energy: -246.492 where: short stacking energy: -118.346 Base-Backbone interact. energy: -1.071 local terms energy: -121.800518 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.105 (S_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: 124 Temperature: 1.150000 Total energy: -344.631435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.631435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.658300 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -113.580 Base-Backbone interact. energy: -0.414 local terms energy: -113.430722 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 1.027 (S_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: 124 Temperature: 1.200000 Total energy: -313.536816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.536816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.623232 (E_RNA) where: Base-Base interactions energy: -201.506 where: short stacking energy: -89.645 Base-Backbone interact. energy: -0.111 local terms energy: -112.006082 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -262.320325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.320325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.416999 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.347 local terms energy: -93.911070 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 1.097 (S_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: 124 Temperature: 1.300000 Total energy: -300.069683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.069683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.096291 (E_RNA) where: Base-Base interactions energy: -201.888 where: short stacking energy: -84.595 Base-Backbone interact. energy: -1.141 local terms energy: -97.066917 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. 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: -252.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.358918 (E_RNA) where: Base-Base interactions energy: -175.162 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.240 local terms energy: -77.956935 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.784 (S_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: -406.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.837784 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.284 local terms energy: -133.538692 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.035 (S_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: 125 Temperature: 0.950000 Total energy: -397.031723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.031723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106284 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.414 local terms energy: -132.180237 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.075 (S_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: -394.104365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.104365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.105846 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.126 local terms energy: -132.313224 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.001 (S_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: 125 Temperature: 1.050000 Total energy: -357.930541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.939524 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.569 local terms energy: -112.411400 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -347.326124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.326124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399944 (E_RNA) where: Base-Base interactions energy: -232.100 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.180 local terms energy: -115.119922 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.074 (S_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: -336.294132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.294132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315907 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.442 local terms energy: -113.317922 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.022 (S_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: 125 Temperature: 1.200000 Total energy: -317.241755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.431567 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.160 local terms energy: -101.168881 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.190 (S_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: 125 Temperature: 1.250000 Total energy: -320.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.219994 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.531 local terms energy: -111.855749 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -272.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.800424 (E_RNA) where: Base-Base interactions energy: -181.601 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.225 local terms energy: -90.975150 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -271.303484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.888692 (E_RNA) where: Base-Base interactions energy: -178.241 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.352 local terms energy: -94.294896 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 1.585 (S_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: 126 Temperature: 0.900000 Total energy: -393.450539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.450539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500563 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.074 local terms energy: -121.859994 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.050 (S_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: 126 Temperature: 0.950000 Total energy: -402.684547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.684547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.762035 (E_RNA) where: Base-Base interactions energy: -274.646 where: short stacking energy: -131.895 Base-Backbone interact. energy: -1.736 local terms energy: -126.379887 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.077 (S_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: 126 Temperature: 1.000000 Total energy: -393.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.696328 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.890 local terms energy: -125.932872 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.035 (S_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: 126 Temperature: 1.050000 Total energy: -360.105865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.105865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.554117 (E_RNA) where: Base-Base interactions energy: -233.744 where: short stacking energy: -114.454 Base-Backbone interact. energy: -1.170 local terms energy: -125.639486 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.448 (S_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: -357.036450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.036450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.589315 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.061 local terms energy: -117.818381 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.553 (S_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: -351.838343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.838343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.838343 (E_RNA) where: Base-Base interactions energy: -238.415 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.005 local terms energy: -113.418377 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -323.754026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.754026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779437 (E_RNA) where: Base-Base interactions energy: -219.449 where: short stacking energy: -103.849 Base-Backbone interact. energy: -0.240 local terms energy: -104.090740 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.025 (S_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: 126 Temperature: 1.250000 Total energy: -312.314802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.314802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.424433 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.183 local terms energy: -103.146572 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -253.610742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.610742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.498103 (E_RNA) where: Base-Base interactions energy: -169.769 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.164 local terms energy: -85.565088 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -261.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.136896 (E_RNA) where: Base-Base interactions energy: -173.722 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.183 local terms energy: -90.231989 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 2.574 (S_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: 127 Temperature: 0.900000 Total energy: -407.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.556955 (E_RNA) where: Base-Base interactions energy: -276.643 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.056 local terms energy: -130.857902 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.145 (S_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: 127 Temperature: 0.950000 Total energy: -404.586817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.586817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.748575 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -126.365 Base-Backbone interact. energy: 0.082 local terms energy: -137.451040 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.162 (S_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: 127 Temperature: 1.000000 Total energy: -387.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.922375 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -132.387 Base-Backbone interact. energy: -0.542 local terms energy: -119.578121 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -381.789167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.789167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.988372 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.001 local terms energy: -120.982287 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.199 (S_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: -358.986397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.228647 (E_RNA) where: Base-Base interactions energy: -241.615 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.073 local terms energy: -117.540477 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -355.317527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618776 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -117.461 Base-Backbone interact. energy: -1.584 local terms energy: -111.907983 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.301 (S_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: 127 Temperature: 1.200000 Total energy: -339.020040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.020040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.317762 (E_RNA) where: Base-Base interactions energy: -226.092 where: short stacking energy: -113.685 Base-Backbone interact. energy: -1.348 local terms energy: -111.878242 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.298 (S_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: 127 Temperature: 1.250000 Total energy: -304.092805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241374 (E_RNA) where: Base-Base interactions energy: -207.678 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.706 local terms energy: -95.857280 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -266.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.297859 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.477 local terms energy: -95.411602 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -276.214475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.214475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.301933 (E_RNA) where: Base-Base interactions energy: -180.270 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.353 local terms energy: -95.678540 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.087 (S_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: 128 Temperature: 0.900000 Total energy: -407.608388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.608388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.770590 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.767 local terms energy: -130.174490 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -406.473941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.473941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.529004 (E_RNA) where: Base-Base interactions energy: -274.147 where: short stacking energy: -133.516 Base-Backbone interact. energy: -1.281 local terms energy: -131.100375 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.055 (S_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: 128 Temperature: 1.000000 Total energy: -386.446683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.449527 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.100 local terms energy: -126.804540 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.003 (S_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: 128 Temperature: 1.050000 Total energy: -375.038322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.038322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.053987 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.930 local terms energy: -122.399032 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.016 (S_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: -362.303105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880435 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.824 local terms energy: -117.670712 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.577 (S_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: 128 Temperature: 1.150000 Total energy: -333.411452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.411452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432275 (E_RNA) where: Base-Base interactions energy: -218.041 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.891 local terms energy: -114.500211 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -325.842366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.962101 (E_RNA) where: Base-Base interactions energy: -217.644 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.094 local terms energy: -108.223848 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -314.196508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.800068 (E_RNA) where: Base-Base interactions energy: -215.100 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.295 local terms energy: -99.404619 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.604 (S_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: 128 Temperature: 1.300000 Total energy: -304.281613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.281613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.318631 (E_RNA) where: Base-Base interactions energy: -203.187 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.164 local terms energy: -100.967887 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -259.580013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.580013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.026875 (E_RNA) where: Base-Base interactions energy: -184.716 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.450 local terms energy: -76.860020 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -10.983 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 2.447 (S_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: 129 Temperature: 0.900000 Total energy: -398.748198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.748198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748198 (E_RNA) where: Base-Base interactions energy: -260.904 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.774 local terms energy: -137.070212 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.488 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -383.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934419 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.351 local terms energy: -123.955812 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -383.791176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.791176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879933 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.066 local terms energy: -124.670451 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -386.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.336134 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.790 local terms energy: -126.981615 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.213 (S_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: -371.125225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574669 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.410 local terms energy: -120.118775 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.449 (S_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: 129 Temperature: 1.150000 Total energy: -336.541566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.541566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.556602 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.757 local terms energy: -105.439298 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -328.800132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.800132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884991 (E_RNA) where: Base-Base interactions energy: -219.364 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.369 local terms energy: -109.152347 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -334.585171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.585171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.811793 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -109.765 Base-Backbone interact. energy: -1.199 local terms energy: -96.017386 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. 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: -318.059035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.059035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.480530 (E_RNA) where: Base-Base interactions energy: -227.227 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.024 local terms energy: -91.229065 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. 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: -286.100821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.100821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.931337 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.814 local terms energy: -95.786538 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.831 (S_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: 130 Temperature: 0.900000 Total energy: -405.554102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.554102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.738024 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.202 local terms energy: -136.682197 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -364.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504200 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.246 local terms energy: -128.341629 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.135 (S_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: 130 Temperature: 1.000000 Total energy: -389.797733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.874352 (E_RNA) where: Base-Base interactions energy: -260.061 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.160 local terms energy: -129.653987 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.077 (S_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: 130 Temperature: 1.050000 Total energy: -357.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.186134 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.549 local terms energy: -124.377554 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.047 (S_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: -362.330227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.330227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.974629 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.903 local terms energy: -113.615226 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.644 (S_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: 130 Temperature: 1.150000 Total energy: -324.055717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.198224 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.062 local terms energy: -113.271240 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -303.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.733266 (E_RNA) where: Base-Base interactions energy: -201.558 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.193 local terms energy: -101.981858 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.348 (S_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: 130 Temperature: 1.250000 Total energy: -332.547607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.547607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.755577 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.373 local terms energy: -105.490789 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. 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: -308.122044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.122044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.486221 (E_RNA) where: Base-Base interactions energy: -209.838 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.187 local terms energy: -98.461837 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. 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: -264.751316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.969552 (E_RNA) where: Base-Base interactions energy: -176.882 where: short stacking energy: -82.061 Base-Backbone interact. energy: -0.456 local terms energy: -95.631763 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 8.218 (S_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: 131 Temperature: 0.900000 Total energy: -405.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.756653 (E_RNA) where: Base-Base interactions energy: -269.007 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.615 local terms energy: -136.134635 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.004 (S_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: 131 Temperature: 0.950000 Total energy: -395.216592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.216592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.403132 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.297 local terms energy: -132.948837 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.187 (S_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: 131 Temperature: 1.000000 Total energy: -378.564647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.564647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.685290 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.590 local terms energy: -122.773079 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.121 (S_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: 131 Temperature: 1.050000 Total energy: -347.196042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.196042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327159 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.012 local terms energy: -118.514471 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.131 (S_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: 131 Temperature: 1.100000 Total energy: -351.621029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.697985 (E_RNA) where: Base-Base interactions energy: -233.907 where: short stacking energy: -113.752 Base-Backbone interact. energy: -0.077 local terms energy: -117.713720 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.077 (S_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: 131 Temperature: 1.150000 Total energy: -323.746401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.746401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.987115 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.016 local terms energy: -104.055642 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.241 (S_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: 131 Temperature: 1.200000 Total energy: -323.236097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.236097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250865 (E_RNA) where: Base-Base interactions energy: -218.751 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.085 local terms energy: -104.414250 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -316.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.112060 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -96.242 Base-Backbone interact. energy: 0.865 local terms energy: -105.278178 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.222 (S_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: 131 Temperature: 1.300000 Total energy: -298.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.226496 (E_RNA) where: Base-Base interactions energy: -196.448 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.033 local terms energy: -101.745247 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. 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: -283.285853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.657537 (E_RNA) where: Base-Base interactions energy: -182.932 where: short stacking energy: -79.949 Base-Backbone interact. energy: 0.209 local terms energy: -100.934062 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.372 (S_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: 132 Temperature: 0.900000 Total energy: -403.296929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.296929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298018 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.071 local terms energy: -138.192623 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.001 (S_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: 132 Temperature: 0.950000 Total energy: -390.524944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.524944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.032693 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.301 local terms energy: -119.831914 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.508 (S_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: 132 Temperature: 1.000000 Total energy: -397.616702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.616702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.734154 (E_RNA) where: Base-Base interactions energy: -261.874 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.200 local terms energy: -135.660104 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.117 (S_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: 132 Temperature: 1.050000 Total energy: -365.683990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.683990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889803 (E_RNA) where: Base-Base interactions energy: -250.894 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.043 local terms energy: -114.952758 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -336.475125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.475125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.126574 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.502 local terms energy: -113.916996 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -356.315565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.315565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.423527 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.762 local terms energy: -102.730502 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.108 (S_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: 132 Temperature: 1.200000 Total energy: -308.624449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.624449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.720780 (E_RNA) where: Base-Base interactions energy: -209.079 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.254 local terms energy: -99.388393 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.096 (S_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: 132 Temperature: 1.250000 Total energy: -331.140617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.630060 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.265 local terms energy: -108.256980 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -314.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.490928 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.151 local terms energy: -91.272663 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.242 (S_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: 132 Temperature: 1.350000 Total energy: -311.967870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.967870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.212568 (E_RNA) where: Base-Base interactions energy: -204.714 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.065 local terms energy: -107.432957 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.245 (S_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: 133 Temperature: 0.900000 Total energy: -403.872646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.872646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.006806 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.218 local terms energy: -135.396122 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -400.739747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.739747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.743020 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.236 local terms energy: -130.121924 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -392.693673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.428752 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.429 local terms energy: -129.984157 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.735 (S_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: 133 Temperature: 1.050000 Total energy: -343.340884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.340884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.354329 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.928 local terms energy: -118.212633 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -349.670569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.670569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754023 (E_RNA) where: Base-Base interactions energy: -230.199 where: short stacking energy: -119.900 Base-Backbone interact. energy: -1.071 local terms energy: -118.483441 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -348.790096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.495374 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -115.385 Base-Backbone interact. energy: -1.771 local terms energy: -104.930887 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.705 (S_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: 133 Temperature: 1.200000 Total energy: -333.919129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150653 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -109.461 Base-Backbone interact. energy: 3.136 local terms energy: -113.790844 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.232 (S_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: 133 Temperature: 1.250000 Total energy: -332.474633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.474633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523331 (E_RNA) where: Base-Base interactions energy: -211.583 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.943 local terms energy: -119.996830 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -301.155832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.155832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.194176 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.798 local terms energy: -101.652119 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.038 (S_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: 133 Temperature: 1.350000 Total energy: -291.299517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.299517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.562723 (E_RNA) where: Base-Base interactions energy: -204.462 where: short stacking energy: -99.910 Base-Backbone interact. energy: -0.221 local terms energy: -86.879153 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.263 (S_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: -404.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.725151 (E_RNA) where: Base-Base interactions energy: -271.787 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.842 local terms energy: -132.096982 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 0.053 (S_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: 134 Temperature: 0.950000 Total energy: -392.853289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.928604 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -133.039 Base-Backbone interact. energy: -1.367 local terms energy: -133.546672 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.075 (S_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: 134 Temperature: 1.000000 Total energy: -378.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.138560 (E_RNA) where: Base-Base interactions energy: -245.757 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.079 local terms energy: -132.301879 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -376.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.369617 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.080 local terms energy: -115.741828 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -346.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.950831 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.068 local terms energy: -121.313134 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -330.690166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.690166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.296082 (E_RNA) where: Base-Base interactions energy: -221.468 where: short stacking energy: -107.892 Base-Backbone interact. energy: -1.035 local terms energy: -108.792895 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.606 (S_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: 134 Temperature: 1.200000 Total energy: -326.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.571046 (E_RNA) where: Base-Base interactions energy: -206.293 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.065 local terms energy: -120.213282 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -327.758596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.076015 (E_RNA) where: Base-Base interactions energy: -234.088 where: short stacking energy: -96.111 Base-Backbone interact. energy: -1.316 local terms energy: -92.672482 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.317 (S_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: 134 Temperature: 1.300000 Total energy: -294.514787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.514787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.514787 (E_RNA) where: Base-Base interactions energy: -203.910 where: short stacking energy: -88.115 Base-Backbone interact. energy: -1.338 local terms energy: -89.267348 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -317.562031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.562031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.680120 (E_RNA) where: Base-Base interactions energy: -206.612 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.001 local terms energy: -111.067735 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.118 (S_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: -402.640138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.653663 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.020 local terms energy: -126.018256 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.014 (S_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: 135 Temperature: 0.950000 Total energy: -394.526332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571762 (E_RNA) where: Base-Base interactions energy: -261.061 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.484 local terms energy: -133.027337 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.045 (S_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: 135 Temperature: 1.000000 Total energy: -398.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.606277 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -126.604 Base-Backbone interact. energy: 0.045 local terms energy: -132.730729 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -369.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.661268 (E_RNA) where: Base-Base interactions energy: -243.245 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.362 local terms energy: -126.054259 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.100 (S_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: 135 Temperature: 1.100000 Total energy: -358.097334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.339049 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.049 local terms energy: -117.214766 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.242 (S_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: 135 Temperature: 1.150000 Total energy: -354.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.753707 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.664 local terms energy: -121.461906 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.017 (S_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: 135 Temperature: 1.200000 Total energy: -320.732320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.732320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.257322 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -108.643 Base-Backbone interact. energy: -1.104 local terms energy: -107.944070 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.525 (S_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: 135 Temperature: 1.250000 Total energy: -329.597957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.597957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074239 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.195 local terms energy: -102.597019 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. 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: -307.320042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.320042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359235 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.044 local terms energy: -100.471796 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -311.049697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.049697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.144656 (E_RNA) where: Base-Base interactions energy: -217.359 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.424 local terms energy: -93.361964 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -400.466117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.466117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.768716 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.309 local terms energy: -133.639484 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.303 (S_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: 136 Temperature: 0.950000 Total energy: -386.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.700456 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.240 local terms energy: -132.496863 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.066 (S_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: -394.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402333 (E_RNA) where: Base-Base interactions energy: -262.338 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.172 local terms energy: -131.891501 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -357.552466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.552466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.711920 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.080 local terms energy: -118.753991 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -334.704605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863698 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.051 local terms energy: -106.740559 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.159 (S_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: 136 Temperature: 1.150000 Total energy: -344.096370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.096370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236295 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.604 local terms energy: -115.150262 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.140 (S_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: 136 Temperature: 1.200000 Total energy: -321.034202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.509944 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.411 local terms energy: -110.719630 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.476 (S_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: 136 Temperature: 1.250000 Total energy: -302.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.274742 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -93.516 Base-Backbone interact. energy: -1.343 local terms energy: -92.871493 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -312.342412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.342412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.400897 (E_RNA) where: Base-Base interactions energy: -207.557 where: short stacking energy: -87.013 Base-Backbone interact. energy: 0.268 local terms energy: -106.111986 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -285.652426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.652426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.218335 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -85.098 Base-Backbone interact. energy: -0.083 local terms energy: -93.647297 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -403.599634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.599634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867480 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.021 local terms energy: -130.271052 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. 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: -398.456191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.750569 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.026 local terms energy: -133.692932 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -375.039608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.039608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.042037 (E_RNA) where: Base-Base interactions energy: -245.229 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.255 local terms energy: -129.558857 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -380.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779036 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.271 local terms energy: -117.925883 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -339.124107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.192228 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.043 local terms energy: -107.045798 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 0.068 (S_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: 137 Temperature: 1.150000 Total energy: -336.038858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.550411 (E_RNA) where: Base-Base interactions energy: -228.630 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.086 local terms energy: -107.834900 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.512 (S_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: 137 Temperature: 1.200000 Total energy: -306.320032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.320032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655170 (E_RNA) where: Base-Base interactions energy: -196.063 where: short stacking energy: -97.803 Base-Backbone interact. energy: -0.925 local terms energy: -109.667458 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.335 (S_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: 137 Temperature: 1.250000 Total energy: -311.737891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.044076 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -95.561 Base-Backbone interact. energy: 0.564 local terms energy: -97.344912 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.306 (S_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: 137 Temperature: 1.300000 Total energy: -287.249759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.249759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.512807 (E_RNA) where: Base-Base interactions energy: -192.010 where: short stacking energy: -88.921 Base-Backbone interact. energy: -0.257 local terms energy: -95.245561 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -311.601090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.601090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.612386 (E_RNA) where: Base-Base interactions energy: -202.524 where: short stacking energy: -93.059 Base-Backbone interact. energy: -0.608 local terms energy: -108.481214 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -409.636701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.636701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.711502 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.584 local terms energy: -135.323631 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -395.509243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.509243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.527961 (E_RNA) where: Base-Base interactions energy: -263.282 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.213 local terms energy: -132.033176 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -392.428488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.428488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.470058 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.280 local terms energy: -126.662203 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -350.226322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.226322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.250735 (E_RNA) where: Base-Base interactions energy: -234.770 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.106 local terms energy: -115.373926 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.024 (S_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: 138 Temperature: 1.100000 Total energy: -336.844605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.844605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.094981 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.026 local terms energy: -114.670175 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.250 (S_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: 138 Temperature: 1.150000 Total energy: -336.704248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.704248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.849087 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.224 local terms energy: -109.531385 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.145 (S_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: 138 Temperature: 1.200000 Total energy: -311.385219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.385219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.648049 (E_RNA) where: Base-Base interactions energy: -207.225 where: short stacking energy: -96.293 Base-Backbone interact. energy: -1.365 local terms energy: -103.057511 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.263 (S_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: 138 Temperature: 1.250000 Total energy: -342.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.344828 (E_RNA) where: Base-Base interactions energy: -232.274 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.170 local terms energy: -110.900714 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. 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: -322.540638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.054572 (E_RNA) where: Base-Base interactions energy: -223.073 where: short stacking energy: -103.810 Base-Backbone interact. energy: -0.125 local terms energy: -99.856361 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.514 (S_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: 138 Temperature: 1.350000 Total energy: -317.341058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.341058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.470430 (E_RNA) where: Base-Base interactions energy: -219.673 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.249 local terms energy: -97.548910 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -405.389684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.389684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.829984 (E_RNA) where: Base-Base interactions energy: -274.222 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.561 local terms energy: -131.047290 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -406.175857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185033 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.726 local terms energy: -131.626466 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.009 (S_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: 139 Temperature: 1.000000 Total energy: -393.093044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.093044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098960 (E_RNA) where: Base-Base interactions energy: -264.245 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.273 local terms energy: -128.580278 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -362.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471769 (E_RNA) where: Base-Base interactions energy: -237.612 where: short stacking energy: -111.078 Base-Backbone interact. energy: -1.017 local terms energy: -123.842516 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.144 (S_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: 139 Temperature: 1.100000 Total energy: -359.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.830175 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.226 local terms energy: -118.283488 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.217 (S_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: 139 Temperature: 1.150000 Total energy: -333.251761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.251761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650384 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.684 local terms energy: -117.715173 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -325.820185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.820185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.016240 (E_RNA) where: Base-Base interactions energy: -213.472 where: short stacking energy: -101.711 Base-Backbone interact. energy: -1.001 local terms energy: -111.543288 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -322.193892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.193892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.436923 (E_RNA) where: Base-Base interactions energy: -215.548 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.011 local terms energy: -106.877972 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.243 (S_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: 139 Temperature: 1.300000 Total energy: -304.364640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.568469 (E_RNA) where: Base-Base interactions energy: -211.247 where: short stacking energy: -102.150 Base-Backbone interact. energy: -0.626 local terms energy: -92.696353 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.204 (S_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: 139 Temperature: 1.350000 Total energy: -274.257604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.061747 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.760 local terms energy: -95.942052 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.804 (S_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: 140 Temperature: 0.900000 Total energy: -408.186261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.186261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.251715 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.154 local terms energy: -136.510409 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -403.363274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.363274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.393357 (E_RNA) where: Base-Base interactions energy: -274.307 where: short stacking energy: -127.835 Base-Backbone interact. energy: 0.275 local terms energy: -129.361012 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.030 (S_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: 140 Temperature: 1.000000 Total energy: -380.780405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.780405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816175 (E_RNA) where: Base-Base interactions energy: -253.665 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.475 local terms energy: -126.676137 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -379.117282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654523 (E_RNA) where: Base-Base interactions energy: -255.446 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.728 local terms energy: -123.480851 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.537 (S_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: 140 Temperature: 1.100000 Total energy: -331.206090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209929 (E_RNA) where: Base-Base interactions energy: -220.758 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.270 local terms energy: -110.181831 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.004 (S_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: 140 Temperature: 1.150000 Total energy: -357.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879276 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -106.307 Base-Backbone interact. energy: -1.058 local terms energy: -114.268290 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.421 (S_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: 140 Temperature: 1.200000 Total energy: -323.632475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.632475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.747238 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -104.140 Base-Backbone interact. energy: 2.123 local terms energy: -94.174460 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -311.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.691520 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.605 local terms energy: -100.825193 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.408 (S_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: 140 Temperature: 1.300000 Total energy: -280.989414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.989414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.312479 (E_RNA) where: Base-Base interactions energy: -192.118 where: short stacking energy: -88.904 Base-Backbone interact. energy: 0.284 local terms energy: -89.478330 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.323 (S_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: 140 Temperature: 1.350000 Total energy: -303.194547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.194547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319684 (E_RNA) where: Base-Base interactions energy: -210.116 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.693 local terms energy: -92.510665 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.125 (S_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: 141 Temperature: 0.900000 Total energy: -407.552681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.552681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.567082 (E_RNA) where: Base-Base interactions energy: -271.295 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.442 local terms energy: -135.830242 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -399.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457990 (E_RNA) where: Base-Base interactions energy: -267.821 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.140 local terms energy: -131.496728 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.225 (S_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: 141 Temperature: 1.000000 Total energy: -391.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.113262 (E_RNA) where: Base-Base interactions energy: -260.631 where: short stacking energy: -125.942 Base-Backbone interact. energy: -0.356 local terms energy: -131.125381 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -384.931635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.964106 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.243 local terms energy: -123.831905 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.032 (S_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: 141 Temperature: 1.100000 Total energy: -350.161315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654392 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -109.793 Base-Backbone interact. energy: 1.546 local terms energy: -118.499096 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.493 (S_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: 141 Temperature: 1.150000 Total energy: -359.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316021 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.009 local terms energy: -109.467933 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.091 (S_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: 141 Temperature: 1.200000 Total energy: -342.414332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.802776 (E_RNA) where: Base-Base interactions energy: -225.230 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.109 local terms energy: -117.463048 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.388 (S_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: 141 Temperature: 1.250000 Total energy: -296.702836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.702836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.001934 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -91.532 Base-Backbone interact. energy: 1.036 local terms energy: -103.075713 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -298.346636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.842325 (E_RNA) where: Base-Base interactions energy: -194.549 where: short stacking energy: -96.513 Base-Backbone interact. energy: -0.010 local terms energy: -105.282522 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 1.496 (S_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: 141 Temperature: 1.350000 Total energy: -292.204531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385768 (E_RNA) where: Base-Base interactions energy: -186.124 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.919 local terms energy: -108.343021 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -406.233184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.233184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.254712 (E_RNA) where: Base-Base interactions energy: -275.431 where: short stacking energy: -123.758 Base-Backbone interact. energy: 0.735 local terms energy: -131.558892 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -397.417428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.417428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.472207 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.100 local terms energy: -126.766128 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.055 (S_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: 142 Temperature: 1.000000 Total energy: -383.072191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.140228 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.806 local terms energy: -122.023684 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -372.261236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.261236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.453207 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.860 local terms energy: -120.079900 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.192 (S_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: 142 Temperature: 1.100000 Total energy: -355.764388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.764388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987796 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.823 local terms energy: -108.968269 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.223 (S_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: 142 Temperature: 1.150000 Total energy: -355.736921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.736921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084560 (E_RNA) where: Base-Base interactions energy: -244.233 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.058 local terms energy: -111.794267 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -347.384575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.384575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.602413 (E_RNA) where: Base-Base interactions energy: -232.616 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.325 local terms energy: -114.661679 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -321.414238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.414238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.631203 (E_RNA) where: Base-Base interactions energy: -201.550 where: short stacking energy: -109.095 Base-Backbone interact. energy: 0.195 local terms energy: -120.276401 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.217 (S_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: 142 Temperature: 1.300000 Total energy: -304.624722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.624722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.986537 (E_RNA) where: Base-Base interactions energy: -194.101 where: short stacking energy: -90.032 Base-Backbone interact. energy: -0.295 local terms energy: -110.590205 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.362 (S_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: 142 Temperature: 1.350000 Total energy: -296.694816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.694816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.941367 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.673 local terms energy: -104.746855 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -407.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.204664 (E_RNA) where: Base-Base interactions energy: -276.863 where: short stacking energy: -137.991 Base-Backbone interact. energy: -1.460 local terms energy: -128.881333 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -402.800917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.800917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.852172 (E_RNA) where: Base-Base interactions energy: -274.245 where: short stacking energy: -132.057 Base-Backbone interact. energy: -1.028 local terms energy: -127.579302 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.051 (S_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: 143 Temperature: 1.000000 Total energy: -376.032364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.032364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096207 (E_RNA) where: Base-Base interactions energy: -247.235 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.290 local terms energy: -128.570721 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.064 (S_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: 143 Temperature: 1.050000 Total energy: -381.692268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.692268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727411 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -120.867 Base-Backbone interact. energy: -0.003 local terms energy: -115.927155 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.035 (S_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: 143 Temperature: 1.100000 Total energy: -369.054621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.054621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213587 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.363 local terms energy: -131.649044 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.159 (S_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: -341.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402914 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.811 local terms energy: -111.160900 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -327.922656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.501069 (E_RNA) where: Base-Base interactions energy: -214.750 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.036 local terms energy: -113.715134 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -305.922378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.922378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.098165 (E_RNA) where: Base-Base interactions energy: -208.925 where: short stacking energy: -101.833 Base-Backbone interact. energy: -0.405 local terms energy: -96.768004 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -313.461234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.461234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.630771 (E_RNA) where: Base-Base interactions energy: -212.069 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.016 local terms energy: -102.546610 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 1.170 (S_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: 143 Temperature: 1.350000 Total energy: -284.673848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.673848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.870317 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.015 local terms energy: -95.169071 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -409.555500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.555500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.657376 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.034 local terms energy: -136.863370 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -403.512123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.512123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.546513 (E_RNA) where: Base-Base interactions energy: -274.696 where: short stacking energy: -128.552 Base-Backbone interact. energy: -2.524 local terms energy: -126.326997 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -388.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264422 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.879 local terms energy: -131.061143 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.177 (S_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: 144 Temperature: 1.050000 Total energy: -373.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068976 (E_RNA) where: Base-Base interactions energy: -256.825 where: short stacking energy: -115.359 Base-Backbone interact. energy: -0.473 local terms energy: -116.770443 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.299 (S_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: -331.649442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.649442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693259 (E_RNA) where: Base-Base interactions energy: -229.065 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.627 local terms energy: -102.001253 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.044 (S_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: 144 Temperature: 1.150000 Total energy: -340.454853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.454853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669964 (E_RNA) where: Base-Base interactions energy: -234.051 where: short stacking energy: -119.416 Base-Backbone interact. energy: 0.258 local terms energy: -106.876534 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -316.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892697 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -99.358 Base-Backbone interact. energy: -0.069 local terms energy: -101.861295 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -318.046345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.046345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272673 (E_RNA) where: Base-Base interactions energy: -208.243 where: short stacking energy: -93.234 Base-Backbone interact. energy: -1.233 local terms energy: -108.796311 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. 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: -311.970551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.970551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.464191 (E_RNA) where: Base-Base interactions energy: -206.471 where: short stacking energy: -92.285 Base-Backbone interact. energy: -1.073 local terms energy: -104.920532 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.494 (S_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: 144 Temperature: 1.350000 Total energy: -281.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.222313 (E_RNA) where: Base-Base interactions energy: -191.319 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.789 local terms energy: -90.114271 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -411.079984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.079984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.108510 (E_RNA) where: Base-Base interactions energy: -280.519 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.042 local terms energy: -130.547542 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.029 (S_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: 145 Temperature: 0.950000 Total energy: -403.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.020488 (E_RNA) where: Base-Base interactions energy: -265.182 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.011 local terms energy: -138.828230 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -386.867499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.867499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924338 (E_RNA) where: Base-Base interactions energy: -261.857 where: short stacking energy: -123.883 Base-Backbone interact. energy: -0.887 local terms energy: -124.179645 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.057 (S_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: 145 Temperature: 1.050000 Total energy: -369.439649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.451607 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.551 local terms energy: -124.640556 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.012 (S_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: 145 Temperature: 1.100000 Total energy: -347.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.096955 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -120.002 Base-Backbone interact. energy: 2.671 local terms energy: -102.931907 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -337.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.779179 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.214 local terms energy: -116.032501 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.144 (S_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: 145 Temperature: 1.200000 Total energy: -320.617641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.617641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.869664 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -99.297 Base-Backbone interact. energy: 1.370 local terms energy: -107.554475 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -305.584403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.584403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967862 (E_RNA) where: Base-Base interactions energy: -200.091 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.350 local terms energy: -105.526628 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. 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: -303.306933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.306933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037726 (E_RNA) where: Base-Base interactions energy: -211.873 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.150 local terms energy: -92.014208 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.731 (S_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: 145 Temperature: 1.350000 Total energy: -262.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.126279 (E_RNA) where: Base-Base interactions energy: -173.769 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.202 local terms energy: -93.155302 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 4.152 (S_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: 146 Temperature: 0.900000 Total energy: -408.193417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.193417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.203484 (E_RNA) where: Base-Base interactions energy: -273.163 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.317 local terms energy: -134.722708 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -403.867525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.947585 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.125 local terms energy: -137.151566 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.080 (S_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: 146 Temperature: 1.000000 Total energy: -394.632225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.648394 (E_RNA) where: Base-Base interactions energy: -270.636 where: short stacking energy: -126.829 Base-Backbone interact. energy: -0.011 local terms energy: -124.001036 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.016 (S_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: 146 Temperature: 1.050000 Total energy: -381.108702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.152952 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -126.563 Base-Backbone interact. energy: 0.590 local terms energy: -128.025241 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -355.468486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.468486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518844 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.163 local terms energy: -120.516281 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.050 (S_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: 146 Temperature: 1.150000 Total energy: -355.260717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.949508 (E_RNA) where: Base-Base interactions energy: -242.078 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.012 local terms energy: -113.859692 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 0.689 (S_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: 146 Temperature: 1.200000 Total energy: -345.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.496471 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.458 local terms energy: -107.364322 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -314.324436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.324436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.455335 (E_RNA) where: Base-Base interactions energy: -205.167 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.096 local terms energy: -109.192131 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.131 (S_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: 146 Temperature: 1.300000 Total energy: -263.513667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.513667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.585890 (E_RNA) where: Base-Base interactions energy: -176.896 where: short stacking energy: -90.793 Base-Backbone interact. energy: 4.927 local terms energy: -98.616404 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 7.072 (S_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: 146 Temperature: 1.350000 Total energy: -299.492400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.156656 (E_RNA) where: Base-Base interactions energy: -214.597 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.416 local terms energy: -85.143848 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.664 (S_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: 147 Temperature: 0.900000 Total energy: -398.930987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.930987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.930987 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.686 local terms energy: -124.194404 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -410.737696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.180278 (E_RNA) where: Base-Base interactions energy: -278.917 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.344 local terms energy: -131.919450 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.443 (S_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: 147 Temperature: 1.000000 Total energy: -399.633538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.662162 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.561 local terms energy: -131.664833 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.029 (S_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: 147 Temperature: 1.050000 Total energy: -360.202338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.309359 (E_RNA) where: Base-Base interactions energy: -238.280 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.108 local terms energy: -121.921778 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -378.461779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.461779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.617945 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.333 local terms energy: -121.673762 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.156 (S_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: 147 Temperature: 1.150000 Total energy: -352.725023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.725023 (E_RNA) where: Base-Base interactions energy: -233.355 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.750 local terms energy: -118.620003 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -346.638202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.685955 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -108.728 Base-Backbone interact. energy: -1.211 local terms energy: -112.951466 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -305.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.858978 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -97.934 Base-Backbone interact. energy: -0.286 local terms energy: -112.819481 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.504 (S_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: 147 Temperature: 1.300000 Total energy: -290.745273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.745273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.168474 (E_RNA) where: Base-Base interactions energy: -190.665 where: short stacking energy: -94.211 Base-Backbone interact. energy: -0.696 local terms energy: -99.807287 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.423 (S_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: 147 Temperature: 1.350000 Total energy: -285.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932944 (E_RNA) where: Base-Base interactions energy: -200.441 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.079 local terms energy: -85.412238 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.303 (S_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: 148 Temperature: 0.900000 Total energy: -406.696563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772115 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -132.624 Base-Backbone interact. energy: -0.222 local terms energy: -138.158042 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -396.862070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.931688 (E_RNA) where: Base-Base interactions energy: -267.229 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.474 local terms energy: -129.229250 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -409.132514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.132514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.343886 (E_RNA) where: Base-Base interactions energy: -275.216 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.779 local terms energy: -133.348810 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.211 (S_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: 148 Temperature: 1.050000 Total energy: -388.223266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.223266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326821 (E_RNA) where: Base-Base interactions energy: -256.980 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.809 local terms energy: -130.538083 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.104 (S_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: 148 Temperature: 1.100000 Total energy: -345.521063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.119825 (E_RNA) where: Base-Base interactions energy: -236.497 where: short stacking energy: -116.084 Base-Backbone interact. energy: 1.462 local terms energy: -111.084920 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.599 (S_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: 148 Temperature: 1.150000 Total energy: -334.676608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.676608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.380081 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.769 local terms energy: -116.040253 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -322.134950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.719105 (E_RNA) where: Base-Base interactions energy: -212.967 where: short stacking energy: -106.618 Base-Backbone interact. energy: 0.133 local terms energy: -109.885218 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.584 (S_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: 148 Temperature: 1.250000 Total energy: -330.116148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.287694 (E_RNA) where: Base-Base interactions energy: -217.775 where: short stacking energy: -90.709 Base-Backbone interact. energy: 1.417 local terms energy: -113.929149 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -292.335864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.335864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.168413 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.098 local terms energy: -96.869557 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.833 (S_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: 148 Temperature: 1.350000 Total energy: -313.630465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.630465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709144 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.471 local terms energy: -85.606362 where: bonds (distance) C4'-P energy: -8.053 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.079 (S_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: 149 Temperature: 0.900000 Total energy: -411.136300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.163157 (E_RNA) where: Base-Base interactions energy: -276.568 where: short stacking energy: -127.947 Base-Backbone interact. energy: 0.495 local terms energy: -135.090024 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -399.852349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.852349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.869776 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.814 local terms energy: -130.023433 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -393.107201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171743 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.175 local terms energy: -133.611814 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.065 (S_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: 149 Temperature: 1.050000 Total energy: -386.283434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.283434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.498919 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.441 local terms energy: -127.575653 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.215 (S_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: -376.361741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822510 (E_RNA) where: Base-Base interactions energy: -249.661 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.830 local terms energy: -126.332408 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.461 (S_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: 149 Temperature: 1.150000 Total energy: -329.676443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.676443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.828117 (E_RNA) where: Base-Base interactions energy: -219.808 where: short stacking energy: -99.401 Base-Backbone interact. energy: -1.557 local terms energy: -108.463200 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.152 (S_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: 149 Temperature: 1.200000 Total energy: -354.307188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.307188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006417 (E_RNA) where: Base-Base interactions energy: -232.308 where: short stacking energy: -110.998 Base-Backbone interact. energy: -1.519 local terms energy: -121.179014 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -312.824156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.824156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913663 (E_RNA) where: Base-Base interactions energy: -208.000 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.145 local terms energy: -104.769196 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.090 (S_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: 149 Temperature: 1.300000 Total energy: -317.155118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.155118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232115 (E_RNA) where: Base-Base interactions energy: -209.246 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.075 local terms energy: -107.911071 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.077 (S_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: 149 Temperature: 1.350000 Total energy: -307.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.439869 (E_RNA) where: Base-Base interactions energy: -198.971 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.003 local terms energy: -108.465742 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.363 (S_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: 150 Temperature: 0.900000 Total energy: -407.167267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.167267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.321705 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -133.785 Base-Backbone interact. energy: -2.430 local terms energy: -130.749501 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.154 (S_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: 150 Temperature: 0.950000 Total energy: -396.816219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911671 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.177 local terms energy: -127.147904 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.095 (S_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: 150 Temperature: 1.000000 Total energy: -397.224106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.224106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335188 (E_RNA) where: Base-Base interactions energy: -275.748 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.028 local terms energy: -121.559417 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.111 (S_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: 150 Temperature: 1.050000 Total energy: -386.040277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.040277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103731 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.226 local terms energy: -130.198034 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -371.787058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879034 (E_RNA) where: Base-Base interactions energy: -245.980 where: short stacking energy: -113.034 Base-Backbone interact. energy: -0.558 local terms energy: -125.340753 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.092 (S_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: -357.863859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.975980 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -116.324 Base-Backbone interact. energy: -0.581 local terms energy: -106.488716 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.112 (S_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: 150 Temperature: 1.200000 Total energy: -310.517598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.517598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509644 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -99.533 Base-Backbone interact. energy: -0.690 local terms energy: -100.414362 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.992 (S_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: 150 Temperature: 1.250000 Total energy: -300.533309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.533309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.551548 (E_RNA) where: Base-Base interactions energy: -192.475 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.269 local terms energy: -108.807334 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 1.018 (S_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: 150 Temperature: 1.300000 Total energy: -297.983043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.077425 (E_RNA) where: Base-Base interactions energy: -209.329 where: short stacking energy: -100.202 Base-Backbone interact. energy: 0.303 local terms energy: -89.052213 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.094 (S_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: 150 Temperature: 1.350000 Total energy: -295.610687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.610687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.884226 (E_RNA) where: Base-Base interactions energy: -204.880 where: short stacking energy: -97.804 Base-Backbone interact. energy: 0.040 local terms energy: -91.043481 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.274 (S_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: 151 Temperature: 0.900000 Total energy: -405.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.866137 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -124.808 Base-Backbone interact. energy: -2.001 local terms energy: -138.328271 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -400.512184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.512184 (E_RNA) where: Base-Base interactions energy: -276.306 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.576 local terms energy: -123.630994 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.019 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -389.724323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813059 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -117.907 Base-Backbone interact. energy: -0.282 local terms energy: -122.207839 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.089 (S_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: 151 Temperature: 1.050000 Total energy: -372.965039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013641 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.123 local terms energy: -117.524478 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.049 (S_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: 151 Temperature: 1.100000 Total energy: -382.148138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.148138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164736 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.012 local terms energy: -121.731211 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.017 (S_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: 151 Temperature: 1.150000 Total energy: -338.823966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950327 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.010 local terms energy: -106.858092 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.126 (S_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: -333.677357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.677357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.864928 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -100.907 Base-Backbone interact. energy: -0.896 local terms energy: -106.453254 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -305.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.532126 (E_RNA) where: Base-Base interactions energy: -204.311 where: short stacking energy: -86.122 Base-Backbone interact. energy: -0.810 local terms energy: -100.410775 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -314.032959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.032959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408937 (E_RNA) where: Base-Base interactions energy: -207.845 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.060 local terms energy: -106.503589 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.376 (S_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: 151 Temperature: 1.350000 Total energy: -301.809049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032869 (E_RNA) where: Base-Base interactions energy: -200.251 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.192 local terms energy: -101.589885 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.224 (S_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: 152 Temperature: 0.900000 Total energy: -407.164979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.164979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.176797 (E_RNA) where: Base-Base interactions energy: -275.445 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.620 local terms energy: -131.111914 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.012 (S_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: 152 Temperature: 0.950000 Total energy: -399.636061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.865792 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -124.987 Base-Backbone interact. energy: -0.002 local terms energy: -133.300675 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. 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: -393.160608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.268811 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -130.945 Base-Backbone interact. energy: -1.451 local terms energy: -129.386449 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -383.292800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.292800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.448897 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.181 local terms energy: -120.227593 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 0.156 (S_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: 152 Temperature: 1.100000 Total energy: -368.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.713514 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.003 local terms energy: -120.523051 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -364.655347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.623938 (E_RNA) where: Base-Base interactions energy: -236.937 where: short stacking energy: -116.300 Base-Backbone interact. energy: -1.468 local terms energy: -127.218747 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -326.453499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.743555 (E_RNA) where: Base-Base interactions energy: -218.841 where: short stacking energy: -96.137 Base-Backbone interact. energy: -0.041 local terms energy: -107.861593 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -291.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454546 (E_RNA) where: Base-Base interactions energy: -196.814 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.042 local terms energy: -94.598682 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.057 (S_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: 152 Temperature: 1.300000 Total energy: -292.832523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.832523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884714 (E_RNA) where: Base-Base interactions energy: -199.424 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.009 local terms energy: -93.451422 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -276.789424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.789424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.347359 (E_RNA) where: Base-Base interactions energy: -184.982 where: short stacking energy: -69.858 Base-Backbone interact. energy: -0.174 local terms energy: -92.191317 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.558 (S_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: 153 Temperature: 0.900000 Total energy: -400.114686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.114686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.133879 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.102 local terms energy: -136.059045 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.019 (S_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: 153 Temperature: 0.950000 Total energy: -398.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.647730 (E_RNA) where: Base-Base interactions energy: -270.283 where: short stacking energy: -122.868 Base-Backbone interact. energy: -0.617 local terms energy: -127.748448 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. 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: -390.605792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689690 (E_RNA) where: Base-Base interactions energy: -258.298 where: short stacking energy: -120.736 Base-Backbone interact. energy: -1.351 local terms energy: -131.040644 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.084 (S_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: 153 Temperature: 1.050000 Total energy: -381.873965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.873965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.966426 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -121.142 Base-Backbone interact. energy: -0.149 local terms energy: -123.311017 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.092 (S_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: 153 Temperature: 1.100000 Total energy: -373.658302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.320664 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.082 local terms energy: -115.741103 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -334.347558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.347558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486041 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.289 local terms energy: -99.415668 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.138 (S_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: 153 Temperature: 1.200000 Total energy: -323.359989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.601985 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.319 local terms energy: -111.178213 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.242 (S_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: -319.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.093316 (E_RNA) where: Base-Base interactions energy: -209.212 where: short stacking energy: -99.536 Base-Backbone interact. energy: -0.063 local terms energy: -109.818403 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.059 (S_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: 153 Temperature: 1.300000 Total energy: -292.521987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.521987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545954 (E_RNA) where: Base-Base interactions energy: -182.945 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.450 local terms energy: -109.150489 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -294.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500889 (E_RNA) where: Base-Base interactions energy: -191.205 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.777 local terms energy: -102.519382 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.474 (S_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: 154 Temperature: 0.900000 Total energy: -407.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.315314 (E_RNA) where: Base-Base interactions energy: -274.490 where: short stacking energy: -127.785 Base-Backbone interact. energy: -1.648 local terms energy: -132.176612 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -404.794865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.794865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.852226 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.355 local terms energy: -131.393716 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.057 (S_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: 154 Temperature: 1.000000 Total energy: -389.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.904471 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.056 local terms energy: -130.321500 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.127 (S_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: 154 Temperature: 1.050000 Total energy: -392.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988859 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.109 local terms energy: -126.780175 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.153 (S_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: 154 Temperature: 1.100000 Total energy: -346.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.814292 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.615 local terms energy: -110.722096 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -329.093816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.344174 (E_RNA) where: Base-Base interactions energy: -219.110 where: short stacking energy: -104.011 Base-Backbone interact. energy: 0.550 local terms energy: -110.783683 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.250 (S_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: 154 Temperature: 1.200000 Total energy: -326.207254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242610 (E_RNA) where: Base-Base interactions energy: -206.004 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.116 local terms energy: -120.122455 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.035 (S_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: 154 Temperature: 1.250000 Total energy: -338.309519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.602654 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -105.551 Base-Backbone interact. energy: -1.260 local terms energy: -117.292174 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.293 (S_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: 154 Temperature: 1.300000 Total energy: -302.748047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.748047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.672594 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.506 local terms energy: -104.689571 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -274.710252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.710252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970769 (E_RNA) where: Base-Base interactions energy: -188.354 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.308 local terms energy: -86.308422 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -7.183 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.261 (S_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: 155 Temperature: 0.900000 Total energy: -404.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.530360 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.940 local terms energy: -131.153121 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -399.856197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.856197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.949864 (E_RNA) where: Base-Base interactions energy: -270.265 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.223 local terms energy: -129.461942 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.094 (S_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: 155 Temperature: 1.000000 Total energy: -392.682428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.960136 (E_RNA) where: Base-Base interactions energy: -265.491 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.322 local terms energy: -127.147034 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.278 (S_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: 155 Temperature: 1.050000 Total energy: -377.334854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.334854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.446844 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.377 local terms energy: -122.634493 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.112 (S_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: 155 Temperature: 1.100000 Total energy: -332.018726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.018726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.436372 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -109.206 Base-Backbone interact. energy: 0.827 local terms energy: -115.670558 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -328.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.915012 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -100.738 Base-Backbone interact. energy: -0.833 local terms energy: -110.012796 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.066 (S_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: 155 Temperature: 1.200000 Total energy: -347.075516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.075516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.393424 (E_RNA) where: Base-Base interactions energy: -225.740 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.833 local terms energy: -120.819975 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.318 (S_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: 155 Temperature: 1.250000 Total energy: -319.547602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.547602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.917828 (E_RNA) where: Base-Base interactions energy: -214.474 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.894 local terms energy: -104.550189 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.370 (S_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: 155 Temperature: 1.300000 Total energy: -322.068343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102708 (E_RNA) where: Base-Base interactions energy: -215.033 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.687 local terms energy: -106.383121 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -267.806691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.806691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.864400 (E_RNA) where: Base-Base interactions energy: -180.009 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.142 local terms energy: -87.712916 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.058 (S_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: 156 Temperature: 0.900000 Total energy: -403.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.972957 (E_RNA) where: Base-Base interactions energy: -275.249 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.093 local terms energy: -128.630982 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -405.761053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.761053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797063 (E_RNA) where: Base-Base interactions energy: -281.313 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.042 local terms energy: -124.442288 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -389.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.126496 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -125.566 Base-Backbone interact. energy: -1.166 local terms energy: -129.349272 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.021 (S_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: 156 Temperature: 1.050000 Total energy: -378.980399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.980399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.092647 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.320 local terms energy: -128.278398 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -351.501551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.501551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.527905 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.161 local terms energy: -116.007930 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -333.120236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.120236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424906 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.139 local terms energy: -106.647159 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.305 (S_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: 156 Temperature: 1.200000 Total energy: -324.332282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.458789 (E_RNA) where: Base-Base interactions energy: -215.984 where: short stacking energy: -106.253 Base-Backbone interact. energy: -0.611 local terms energy: -107.863626 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.127 (S_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: 156 Temperature: 1.250000 Total energy: -314.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649693 (E_RNA) where: Base-Base interactions energy: -200.582 where: short stacking energy: -82.334 Base-Backbone interact. energy: 2.073 local terms energy: -116.141172 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -293.295396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.295396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.555522 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.681 local terms energy: -100.030639 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.260 (S_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: 156 Temperature: 1.350000 Total energy: -305.999984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.999984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.316985 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.084 local terms energy: -101.519775 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.317 (S_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: 157 Temperature: 0.900000 Total energy: -405.808004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.808004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.868652 (E_RNA) where: Base-Base interactions energy: -268.362 where: short stacking energy: -127.699 Base-Backbone interact. energy: -1.571 local terms energy: -135.935443 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -397.085567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.174300 (E_RNA) where: Base-Base interactions energy: -268.596 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.883 local terms energy: -127.695128 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.089 (S_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: 157 Temperature: 1.000000 Total energy: -394.720890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.800333 (E_RNA) where: Base-Base interactions energy: -266.429 where: short stacking energy: -131.649 Base-Backbone interact. energy: -2.260 local terms energy: -126.110778 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -391.569220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.569220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.344959 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.066 local terms energy: -132.744929 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.776 (S_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: 157 Temperature: 1.100000 Total energy: -364.514484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.514484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.912951 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.054 local terms energy: -113.900055 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.398 (S_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: 157 Temperature: 1.150000 Total energy: -346.184000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.184000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255894 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.972 local terms energy: -113.654933 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.072 (S_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: 157 Temperature: 1.200000 Total energy: -320.238324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.238324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343340 (E_RNA) where: Base-Base interactions energy: -218.364 where: short stacking energy: -92.267 Base-Backbone interact. energy: -1.235 local terms energy: -100.744081 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.105 (S_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: 157 Temperature: 1.250000 Total energy: -339.792650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016112 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -115.439 Base-Backbone interact. energy: -1.639 local terms energy: -109.615063 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. 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: -291.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.861035 (E_RNA) where: Base-Base interactions energy: -191.683 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.452 local terms energy: -99.726287 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.365 (S_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: 157 Temperature: 1.350000 Total energy: -312.590199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.590199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.789458 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -102.847 Base-Backbone interact. energy: -0.287 local terms energy: -101.044416 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.199 (S_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: 158 Temperature: 0.900000 Total energy: -413.176549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.176549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.311305 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -128.112 Base-Backbone interact. energy: -2.236 local terms energy: -138.330446 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -404.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.512383 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -133.972 Base-Backbone interact. energy: -1.078 local terms energy: -131.486323 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.077 (S_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: 158 Temperature: 1.000000 Total energy: -376.760849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.760849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890792 (E_RNA) where: Base-Base interactions energy: -255.565 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.088 local terms energy: -121.237621 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.130 (S_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: 158 Temperature: 1.050000 Total energy: -384.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339097 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -128.214 Base-Backbone interact. energy: -0.051 local terms energy: -120.805893 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.314 (S_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: 158 Temperature: 1.100000 Total energy: -347.155385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.254090 (E_RNA) where: Base-Base interactions energy: -225.298 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.921 local terms energy: -121.035028 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.099 (S_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: 158 Temperature: 1.150000 Total energy: -373.077739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.077739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.129053 (E_RNA) where: Base-Base interactions energy: -245.959 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.791 local terms energy: -126.379407 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.051 (S_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: 158 Temperature: 1.200000 Total energy: -333.339669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.339669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.354319 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -112.246 Base-Backbone interact. energy: 1.870 local terms energy: -101.344633 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -331.491990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.491990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.728461 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -101.803 Base-Backbone interact. energy: -0.102 local terms energy: -118.751898 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 2.236 (S_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: 158 Temperature: 1.300000 Total energy: -307.680765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.680765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.830460 (E_RNA) where: Base-Base interactions energy: -202.295 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.795 local terms energy: -104.739873 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -309.566064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.566064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.032702 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -97.986 Base-Backbone interact. energy: 5.131 local terms energy: -108.322591 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.467 (S_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: 159 Temperature: 0.900000 Total energy: -414.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.391112 (E_RNA) where: Base-Base interactions energy: -275.105 where: short stacking energy: -132.795 Base-Backbone interact. energy: -1.092 local terms energy: -138.193586 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -16.407 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -400.718783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.718783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.790785 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.050 local terms energy: -133.969015 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -367.561294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616258 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.129 local terms energy: -125.288583 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.055 (S_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: 159 Temperature: 1.050000 Total energy: -374.718139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.718139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728678 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -122.808 Base-Backbone interact. energy: 1.029 local terms energy: -115.570986 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.011 (S_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: 159 Temperature: 1.100000 Total energy: -355.068231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.068231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.068231 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.163 local terms energy: -118.851800 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -356.984583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.984583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087063 (E_RNA) where: Base-Base interactions energy: -238.829 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.749 local terms energy: -117.509368 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.102 (S_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: 159 Temperature: 1.200000 Total energy: -340.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.520050 (E_RNA) where: Base-Base interactions energy: -231.540 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.814 local terms energy: -109.166352 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.541 (S_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: 159 Temperature: 1.250000 Total energy: -329.307563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.307563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.701225 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.026 local terms energy: -107.945228 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.394 (S_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: 159 Temperature: 1.300000 Total energy: -317.433778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.433778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822257 (E_RNA) where: Base-Base interactions energy: -215.041 where: short stacking energy: -99.091 Base-Backbone interact. energy: 0.208 local terms energy: -102.988618 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -287.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.542478 (E_RNA) where: Base-Base interactions energy: -189.887 where: short stacking energy: -84.145 Base-Backbone interact. energy: -0.597 local terms energy: -97.059170 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -404.846157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.846157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.121991 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.606 local terms energy: -133.460133 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.276 (S_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: 160 Temperature: 0.950000 Total energy: -398.179421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.348080 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.595 local terms energy: -132.228393 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.169 (S_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: 160 Temperature: 1.000000 Total energy: -394.968016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.017379 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -120.987 Base-Backbone interact. energy: -0.034 local terms energy: -136.043267 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.049 (S_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: 160 Temperature: 1.050000 Total energy: -370.672737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.956851 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.650 local terms energy: -118.278626 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.284 (S_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: 160 Temperature: 1.100000 Total energy: -355.650252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.650252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.670914 (E_RNA) where: Base-Base interactions energy: -248.325 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.422 local terms energy: -106.923977 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.021 (S_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: 160 Temperature: 1.150000 Total energy: -357.345478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.345478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.454260 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.672 local terms energy: -116.490093 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -323.098237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.146394 (E_RNA) where: Base-Base interactions energy: -216.463 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.429 local terms energy: -106.253928 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -332.587627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.903097 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.117 local terms energy: -115.397328 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -319.464522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.464522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.581542 (E_RNA) where: Base-Base interactions energy: -212.813 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.077 local terms energy: -106.692137 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -296.766332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.655614 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.179 local terms energy: -103.167957 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -413.381582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.381582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.452446 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.381 local terms energy: -139.385192 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.071 (S_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: 161 Temperature: 0.950000 Total energy: -403.646547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.646547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.705637 (E_RNA) where: Base-Base interactions energy: -273.982 where: short stacking energy: -136.966 Base-Backbone interact. energy: -0.001 local terms energy: -129.722287 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.059 (S_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: -402.378824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969324 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.193 local terms energy: -141.241692 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.591 (S_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: -382.985119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.985119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238745 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.048 local terms energy: -125.125466 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.254 (S_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: 161 Temperature: 1.100000 Total energy: -371.667322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.667322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.709287 (E_RNA) where: Base-Base interactions energy: -250.078 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.008 local terms energy: -121.623221 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.042 (S_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: 161 Temperature: 1.150000 Total energy: -349.764065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.764065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956591 (E_RNA) where: Base-Base interactions energy: -238.482 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.704 local terms energy: -110.769801 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -329.894496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.894496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.491085 (E_RNA) where: Base-Base interactions energy: -219.560 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.066 local terms energy: -110.865463 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.597 (S_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: -313.705595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.695778 (E_RNA) where: Base-Base interactions energy: -218.521 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.163 local terms energy: -96.012242 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -301.304489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.362519 (E_RNA) where: Base-Base interactions energy: -209.933 where: short stacking energy: -90.578 Base-Backbone interact. energy: 0.073 local terms energy: -91.502117 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -280.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792639 (E_RNA) where: Base-Base interactions energy: -178.611 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.034 local terms energy: -102.147464 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -399.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.210021 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.338 local terms energy: -126.514405 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.183 (S_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: 162 Temperature: 0.950000 Total energy: -395.166058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.166058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.321610 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.305 local terms energy: -129.857282 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.156 (S_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: 162 Temperature: 1.000000 Total energy: -376.301071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541304 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.004 local terms energy: -124.169683 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.240 (S_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: 162 Temperature: 1.050000 Total energy: -359.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574899 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.159 local terms energy: -128.960491 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.076 (S_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: 162 Temperature: 1.100000 Total energy: -353.817661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969292 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -122.385 Base-Backbone interact. energy: -1.350 local terms energy: -109.560755 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.152 (S_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: 162 Temperature: 1.150000 Total energy: -340.913767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.913767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.973329 (E_RNA) where: Base-Base interactions energy: -232.068 where: short stacking energy: -107.080 Base-Backbone interact. energy: -1.003 local terms energy: -107.902127 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.060 (S_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: -332.672042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670566 (E_RNA) where: Base-Base interactions energy: -226.764 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.239 local terms energy: -106.667913 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.999 (S_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: 162 Temperature: 1.250000 Total energy: -304.493341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.493341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.745491 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -99.597 Base-Backbone interact. energy: -0.019 local terms energy: -98.153947 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -297.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.139638 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.189 local terms energy: -100.249712 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -292.712374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.712374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.877273 (E_RNA) where: Base-Base interactions energy: -187.073 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.572 local terms energy: -105.232743 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -407.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.683789 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.843 local terms energy: -127.729539 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -394.974268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.150841 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.765 local terms energy: -139.259360 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -393.658858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.658858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.706657 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.048 local terms energy: -135.398055 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.048 (S_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: 163 Temperature: 1.050000 Total energy: -372.184332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.498456 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.017 local terms energy: -110.960698 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 1.314 (S_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: 163 Temperature: 1.100000 Total energy: -334.561774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.561774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.854980 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.034 local terms energy: -112.148788 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.293 (S_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: -354.303685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479256 (E_RNA) where: Base-Base interactions energy: -231.947 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.733 local terms energy: -121.799781 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.176 (S_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: 163 Temperature: 1.200000 Total energy: -320.612875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878252 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.317 local terms energy: -115.273853 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -314.615092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.782117 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -103.767 Base-Backbone interact. energy: -0.194 local terms energy: -103.359444 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -310.305795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.305795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964400 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.060 local terms energy: -110.039627 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -291.135279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.181151 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -80.480 Base-Backbone interact. energy: -1.012 local terms energy: -102.696466 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -401.654613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.654613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654613 (E_RNA) where: Base-Base interactions energy: -284.288 where: short stacking energy: -130.998 Base-Backbone interact. energy: -1.324 local terms energy: -116.043237 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -392.533077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.551578 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.891 local terms energy: -132.715790 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -389.906575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.906575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.906575 (E_RNA) where: Base-Base interactions energy: -252.436 where: short stacking energy: -122.077 Base-Backbone interact. energy: -0.064 local terms energy: -137.406221 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -379.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.244897 (E_RNA) where: Base-Base interactions energy: -262.508 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.145 local terms energy: -116.591816 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.071 (S_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: 164 Temperature: 1.100000 Total energy: -380.782236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.782236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.861426 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.170 local terms energy: -123.382680 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.079 (S_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: 164 Temperature: 1.150000 Total energy: -361.911719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.911719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.150937 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.186 local terms energy: -120.418992 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -339.067378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.067378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.412094 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.068 local terms energy: -104.738709 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -314.193606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.809300 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.091 local terms energy: -97.706595 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -297.237574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.464220 (E_RNA) where: Base-Base interactions energy: -202.338 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.581 local terms energy: -94.545142 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -327.710158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.710158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195102 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.637 local terms energy: -113.113189 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -403.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.686003 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -132.194 Base-Backbone interact. energy: 0.960 local terms energy: -131.827725 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -396.010822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214686 (E_RNA) where: Base-Base interactions energy: -270.471 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.085 local terms energy: -125.658712 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -394.738493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.738493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.941710 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.900 local terms energy: -128.964232 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.203 (S_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: 165 Temperature: 1.050000 Total energy: -389.373305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472292 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.422 local terms energy: -131.522243 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.099 (S_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: 165 Temperature: 1.100000 Total energy: -385.486531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569814 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.378 local terms energy: -128.106652 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.083 (S_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: 165 Temperature: 1.150000 Total energy: -347.303711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.303711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.383278 (E_RNA) where: Base-Base interactions energy: -237.872 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.209 local terms energy: -109.302169 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.080 (S_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: 165 Temperature: 1.200000 Total energy: -374.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.758636 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -110.366 Base-Backbone interact. energy: -0.010 local terms energy: -130.664538 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -304.560666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.560666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.735985 (E_RNA) where: Base-Base interactions energy: -199.346 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.101 local terms energy: -105.288950 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -311.884250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.884250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.886616 (E_RNA) where: Base-Base interactions energy: -218.629 where: short stacking energy: -101.117 Base-Backbone interact. energy: 1.567 local terms energy: -94.824577 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -299.142821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.142821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.173456 (E_RNA) where: Base-Base interactions energy: -185.969 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.587 local terms energy: -112.617547 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -408.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.691707 (E_RNA) where: Base-Base interactions energy: -272.566 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.358 local terms energy: -135.767960 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -365.495996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.495996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743934 (E_RNA) where: Base-Base interactions energy: -245.026 where: short stacking energy: -109.506 Base-Backbone interact. energy: -1.093 local terms energy: -119.625187 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.248 (S_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: 166 Temperature: 1.000000 Total energy: -400.021894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.021894 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.099 local terms energy: -130.320019 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.959 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: 166 Temperature: 1.050000 Total energy: -389.071079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.071079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658274 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -127.413 Base-Backbone interact. energy: -1.168 local terms energy: -119.619961 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.587 (S_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: 166 Temperature: 1.100000 Total energy: -383.538629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.538629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.691393 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.590 local terms energy: -130.422943 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.153 (S_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: 166 Temperature: 1.150000 Total energy: -366.749640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.749640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887564 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.064 local terms energy: -109.428133 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.138 (S_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: 166 Temperature: 1.200000 Total energy: -318.132518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.132518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200302 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -96.909 Base-Backbone interact. energy: -1.291 local terms energy: -113.374749 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.068 (S_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: 166 Temperature: 1.250000 Total energy: -337.573431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.573431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202868 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.029 local terms energy: -118.885275 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -298.377433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.377433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.637778 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.051 local terms energy: -102.325310 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.260 (S_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: -325.209742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.209742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.578854 (E_RNA) where: Base-Base interactions energy: -210.225 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.511 local terms energy: -114.842316 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -412.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.603887 (E_RNA) where: Base-Base interactions energy: -275.764 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.279 local terms energy: -136.560812 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.061 (S_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: 167 Temperature: 0.950000 Total energy: -394.755383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.755383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356219 (E_RNA) where: Base-Base interactions energy: -266.560 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.794 local terms energy: -128.001809 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -386.853736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853736 (E_RNA) where: Base-Base interactions energy: -257.648 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.013 local terms energy: -129.193623 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -377.984503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.984503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.075984 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.399 local terms energy: -131.625880 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.091 (S_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: 167 Temperature: 1.100000 Total energy: -384.133976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.604679 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -117.331 Base-Backbone interact. energy: -0.676 local terms energy: -115.535987 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.471 (S_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: 167 Temperature: 1.150000 Total energy: -340.965930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.965930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.475683 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -107.893 Base-Backbone interact. energy: 0.115 local terms energy: -116.699558 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -348.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.869613 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -116.864 Base-Backbone interact. energy: -0.002 local terms energy: -109.894419 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -320.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.478531 (E_RNA) where: Base-Base interactions energy: -213.388 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.018 local terms energy: -108.073133 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.595 (S_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: 167 Temperature: 1.300000 Total energy: -339.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964363 (E_RNA) where: Base-Base interactions energy: -227.652 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.191 local terms energy: -112.121780 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.297 (S_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: -309.288375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.288375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593219 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.025 local terms energy: -108.396031 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -402.531898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.531898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636584 (E_RNA) where: Base-Base interactions energy: -273.617 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.091 local terms energy: -128.928029 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.105 (S_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: 168 Temperature: 0.950000 Total energy: -402.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.734010 (E_RNA) where: Base-Base interactions energy: -270.189 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.487 local terms energy: -132.058121 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -401.873757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.873757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.957293 (E_RNA) where: Base-Base interactions energy: -277.202 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.095 local terms energy: -124.660674 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -387.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.812811 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.102 local terms energy: -127.274124 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -352.900268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.900268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.095499 (E_RNA) where: Base-Base interactions energy: -238.109 where: short stacking energy: -119.497 Base-Backbone interact. energy: -1.063 local terms energy: -113.924247 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.195 (S_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: 168 Temperature: 1.150000 Total energy: -351.965994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.965994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816933 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.600 local terms energy: -102.141533 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.851 (S_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: 168 Temperature: 1.200000 Total energy: -330.639527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.238104 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -103.556 Base-Backbone interact. energy: 1.620 local terms energy: -118.002339 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.599 (S_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: 168 Temperature: 1.250000 Total energy: -325.142480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.213647 (E_RNA) where: Base-Base interactions energy: -218.752 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.127 local terms energy: -106.334387 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.071 (S_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: 168 Temperature: 1.300000 Total energy: -336.004454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.004454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.027718 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.474 local terms energy: -105.156078 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.023 (S_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: -282.133673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.133673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.406116 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.190 local terms energy: -98.125265 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -404.186465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.593209 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.595 local terms energy: -133.713707 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -401.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.978961 (E_RNA) where: Base-Base interactions energy: -278.799 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.266 local terms energy: -122.913468 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -388.643168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856273 (E_RNA) where: Base-Base interactions energy: -257.058 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.049 local terms energy: -131.749479 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.213 (S_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: 169 Temperature: 1.050000 Total energy: -375.661247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.661247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.963991 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -113.426 Base-Backbone interact. energy: -1.093 local terms energy: -122.798998 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -363.259824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.269980 (E_RNA) where: Base-Base interactions energy: -238.792 where: short stacking energy: -111.286 Base-Backbone interact. energy: -0.304 local terms energy: -124.173836 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.010 (S_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: 169 Temperature: 1.150000 Total energy: -341.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.466775 (E_RNA) where: Base-Base interactions energy: -226.502 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.089 local terms energy: -114.875594 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -325.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.543997 (E_RNA) where: Base-Base interactions energy: -217.355 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.992 local terms energy: -108.197113 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -314.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.117948 (E_RNA) where: Base-Base interactions energy: -211.660 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.066 local terms energy: -103.391874 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.271 (S_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: 169 Temperature: 1.300000 Total energy: -315.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.396325 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.489 local terms energy: -97.665144 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.020 (S_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: -284.249186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.249186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725654 (E_RNA) where: Base-Base interactions energy: -191.361 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.233 local terms energy: -93.131974 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -408.548027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.548027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.601209 (E_RNA) where: Base-Base interactions energy: -271.475 where: short stacking energy: -127.585 Base-Backbone interact. energy: -1.170 local terms energy: -135.955425 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -401.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.746196 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.247 local terms energy: -127.487097 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.020 (S_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: 170 Temperature: 1.000000 Total energy: -384.303614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.303614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.337982 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.713 local terms energy: -120.257373 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -385.109076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147094 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.050 local terms energy: -124.487414 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.038 (S_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: 170 Temperature: 1.100000 Total energy: -366.433689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.433689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524596 (E_RNA) where: Base-Base interactions energy: -250.806 where: short stacking energy: -117.239 Base-Backbone interact. energy: -1.394 local terms energy: -114.325009 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.091 (S_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: 170 Temperature: 1.150000 Total energy: -338.648855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.648855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.871334 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.245 local terms energy: -103.302586 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.222 (S_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: 170 Temperature: 1.200000 Total energy: -303.896261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.896261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.057105 (E_RNA) where: Base-Base interactions energy: -193.681 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.878 local terms energy: -109.498344 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.161 (S_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: 170 Temperature: 1.250000 Total energy: -330.538355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.897339 (E_RNA) where: Base-Base interactions energy: -213.443 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.021 local terms energy: -117.433360 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -26.424 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -300.412149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.412149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.426839 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.452 local terms energy: -96.774896 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.015 (S_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: 170 Temperature: 1.350000 Total energy: -291.371917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.371917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.401575 (E_RNA) where: Base-Base interactions energy: -207.806 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.624 local terms energy: -82.972180 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -406.652242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.652242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.793207 (E_RNA) where: Base-Base interactions energy: -273.599 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.052 local terms energy: -133.142435 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.141 (S_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: 171 Temperature: 0.950000 Total energy: -399.231670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.231670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.374178 (E_RNA) where: Base-Base interactions energy: -265.137 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.102 local terms energy: -134.134965 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -396.941207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.404046 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -123.694 Base-Backbone interact. energy: -0.112 local terms energy: -136.422135 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.463 (S_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: 171 Temperature: 1.050000 Total energy: -387.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.021766 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.737 local terms energy: -128.786085 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -375.928294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.928294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.961302 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.958 local terms energy: -114.391680 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.033 (S_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: 171 Temperature: 1.150000 Total energy: -326.381037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.381037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.628821 (E_RNA) where: Base-Base interactions energy: -217.449 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.367 local terms energy: -108.812934 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.248 (S_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: 171 Temperature: 1.200000 Total energy: -331.485820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.867097 (E_RNA) where: Base-Base interactions energy: -220.961 where: short stacking energy: -102.362 Base-Backbone interact. energy: -1.744 local terms energy: -109.161529 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.381 (S_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: 171 Temperature: 1.250000 Total energy: -332.935064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.977814 (E_RNA) where: Base-Base interactions energy: -231.475 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.127 local terms energy: -101.375752 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -274.842906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.842906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.989813 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.228 local terms energy: -81.987316 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 4.147 (S_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: 171 Temperature: 1.350000 Total energy: -287.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.653830 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -86.534 Base-Backbone interact. energy: -1.024 local terms energy: -96.503073 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.377 (S_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: 172 Temperature: 0.900000 Total energy: -408.044075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.044075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.044075 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.599 local terms energy: -134.331500 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -401.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.305197 (E_RNA) where: Base-Base interactions energy: -270.003 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.508 local terms energy: -130.794346 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -393.130816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272671 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.581 local terms energy: -129.048374 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.142 (S_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: 172 Temperature: 1.050000 Total energy: -356.515941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.515941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.706565 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -114.538 Base-Backbone interact. energy: -0.835 local terms energy: -111.960856 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.191 (S_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: 172 Temperature: 1.100000 Total energy: -375.458235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.458235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.671327 (E_RNA) where: Base-Base interactions energy: -265.372 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.014 local terms energy: -110.285121 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -359.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.826816 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.045 local terms energy: -125.968535 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.156 (S_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: 172 Temperature: 1.200000 Total energy: -329.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.553537 (E_RNA) where: Base-Base interactions energy: -219.497 where: short stacking energy: -97.911 Base-Backbone interact. energy: -1.579 local terms energy: -108.478054 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -303.527445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.527445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.729018 (E_RNA) where: Base-Base interactions energy: -202.918 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.370 local terms energy: -100.440349 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.202 (S_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: 172 Temperature: 1.300000 Total energy: -279.054412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.622785 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -97.976 Base-Backbone interact. energy: -1.697 local terms energy: -86.946046 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 1.568 (S_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: -279.521271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.521271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.879619 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -79.662 Base-Backbone interact. energy: 0.550 local terms energy: -93.278996 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.358 (S_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: 173 Temperature: 0.900000 Total energy: -414.261498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.261498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.298285 (E_RNA) where: Base-Base interactions energy: -278.744 where: short stacking energy: -135.094 Base-Backbone interact. energy: 0.168 local terms energy: -135.722271 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -404.314540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.314540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.447204 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -135.952 Base-Backbone interact. energy: 0.529 local terms energy: -128.722479 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.133 (S_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: 173 Temperature: 1.000000 Total energy: -389.422053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.422053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.490167 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.295 local terms energy: -123.545781 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.068 (S_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: 173 Temperature: 1.050000 Total energy: -373.544589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.544589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063391 (E_RNA) where: Base-Base interactions energy: -252.529 where: short stacking energy: -116.734 Base-Backbone interact. energy: -1.310 local terms energy: -120.224574 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.519 (S_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: 173 Temperature: 1.100000 Total energy: -357.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713046 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.387 local terms energy: -116.705001 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -381.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.702404 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -128.141 Base-Backbone interact. energy: -0.327 local terms energy: -122.868319 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.047 (S_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: 173 Temperature: 1.200000 Total energy: -329.084519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.084519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.187427 (E_RNA) where: Base-Base interactions energy: -215.911 where: short stacking energy: -102.150 Base-Backbone interact. energy: -1.236 local terms energy: -112.040398 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -328.199320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.199320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352824 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -98.430 Base-Backbone interact. energy: -1.373 local terms energy: -129.865284 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.154 (S_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: 173 Temperature: 1.300000 Total energy: -290.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.012885 (E_RNA) where: Base-Base interactions energy: -185.826 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.026 local terms energy: -105.160075 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.737 (S_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: -300.162953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.162953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.803171 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -82.715 Base-Backbone interact. energy: 0.233 local terms energy: -101.109550 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.640 (S_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: 174 Temperature: 0.900000 Total energy: -411.243308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.243308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.274225 (E_RNA) where: Base-Base interactions energy: -274.039 where: short stacking energy: -136.556 Base-Backbone interact. energy: -1.024 local terms energy: -136.211841 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -402.828623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.828623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.832877 (E_RNA) where: Base-Base interactions energy: -266.421 where: short stacking energy: -134.752 Base-Backbone interact. energy: -0.002 local terms energy: -136.409774 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -394.456156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.456156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474027 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.159 local terms energy: -125.597067 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -380.088965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.288470 (E_RNA) where: Base-Base interactions energy: -251.942 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.005 local terms energy: -128.341896 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -353.796852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.796852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991710 (E_RNA) where: Base-Base interactions energy: -230.074 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.661 local terms energy: -123.256264 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.195 (S_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: 174 Temperature: 1.150000 Total energy: -342.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.277135 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.486 local terms energy: -111.784099 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -334.899386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.899386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.963809 (E_RNA) where: Base-Base interactions energy: -216.387 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.014 local terms energy: -118.562528 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -312.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.331885 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.019 local terms energy: -110.714761 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -295.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.208877 (E_RNA) where: Base-Base interactions energy: -210.750 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.793 local terms energy: -83.666207 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.029 (S_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: 174 Temperature: 1.350000 Total energy: -306.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.675712 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -98.458 Base-Backbone interact. energy: -0.178 local terms energy: -90.552733 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.418 (S_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: 175 Temperature: 0.900000 Total energy: -413.203725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.341960 (E_RNA) where: Base-Base interactions energy: -277.847 where: short stacking energy: -131.596 Base-Backbone interact. energy: -1.332 local terms energy: -134.162596 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -400.888670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948992 (E_RNA) where: Base-Base interactions energy: -268.427 where: short stacking energy: -134.319 Base-Backbone interact. energy: -0.270 local terms energy: -132.251797 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -391.327911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.327911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405254 (E_RNA) where: Base-Base interactions energy: -259.899 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.368 local terms energy: -131.138283 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.077 (S_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: 175 Temperature: 1.050000 Total energy: -374.994197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.195241 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.151 local terms energy: -125.929202 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.201 (S_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: 175 Temperature: 1.100000 Total energy: -364.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474079 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -114.022 Base-Backbone interact. energy: 0.483 local terms energy: -110.491834 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -338.102995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.102995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228317 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -119.926 Base-Backbone interact. energy: 0.038 local terms energy: -104.274220 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -328.573666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.573666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.081134 (E_RNA) where: Base-Base interactions energy: -212.603 where: short stacking energy: -107.541 Base-Backbone interact. energy: 0.300 local terms energy: -117.778176 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -310.793057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.793057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.410377 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.099 local terms energy: -106.877849 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -281.148755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.148755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.922154 (E_RNA) where: Base-Base interactions energy: -183.982 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.992 local terms energy: -97.947820 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 1.773 (S_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: 175 Temperature: 1.350000 Total energy: -303.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879380 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.091 local terms energy: -101.731445 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.166 (S_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: 176 Temperature: 0.900000 Total energy: -408.518205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.518205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.610979 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.025 local terms energy: -131.654119 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -406.008258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.008258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.055386 (E_RNA) where: Base-Base interactions energy: -279.899 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.097 local terms energy: -126.058570 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.047 (S_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: 176 Temperature: 1.000000 Total energy: -398.323561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.323561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.323561 (E_RNA) where: Base-Base interactions energy: -266.377 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.644 local terms energy: -131.302363 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -39.331 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -367.743408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.743408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.795252 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -121.369 Base-Backbone interact. energy: -4.030 local terms energy: -131.091087 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.052 (S_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: 176 Temperature: 1.100000 Total energy: -350.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038696 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -113.514 Base-Backbone interact. energy: 0.136 local terms energy: -115.439245 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.094 (S_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: 176 Temperature: 1.150000 Total energy: -342.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.973772 (E_RNA) where: Base-Base interactions energy: -230.030 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.188 local terms energy: -112.755472 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -323.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.653523 (E_RNA) where: Base-Base interactions energy: -212.504 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.318 local terms energy: -110.832119 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -294.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.098873 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.775 local terms energy: -93.223022 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -291.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.816229 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.055 local terms energy: -101.644534 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.528 (S_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: 176 Temperature: 1.350000 Total energy: -289.995273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.995273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.210760 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.181 local terms energy: -95.865856 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.215 (S_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: 177 Temperature: 0.900000 Total energy: -410.333654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.333654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.333654 (E_RNA) where: Base-Base interactions energy: -271.711 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.911 local terms energy: -137.711899 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -404.094850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.094850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.154952 (E_RNA) where: Base-Base interactions energy: -273.278 where: short stacking energy: -139.197 Base-Backbone interact. energy: -0.058 local terms energy: -130.818360 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.951244 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.480 local terms energy: -111.686014 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.073 (S_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: 177 Temperature: 1.050000 Total energy: -358.885851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.885851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.113042 (E_RNA) where: Base-Base interactions energy: -243.094 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.060 local terms energy: -115.959174 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.227 (S_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: 177 Temperature: 1.100000 Total energy: -348.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008666 (E_RNA) where: Base-Base interactions energy: -224.286 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.758 local terms energy: -123.964699 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.144 (S_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: 177 Temperature: 1.150000 Total energy: -356.744474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.744474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764523 (E_RNA) where: Base-Base interactions energy: -237.242 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.106 local terms energy: -119.417119 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.020 (S_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: 177 Temperature: 1.200000 Total energy: -329.394200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.394200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831877 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -103.704 Base-Backbone interact. energy: -0.835 local terms energy: -111.319840 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.438 (S_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: 177 Temperature: 1.250000 Total energy: -297.105216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.105216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.230601 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -84.728 Base-Backbone interact. energy: 0.933 local terms energy: -99.382079 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -302.726959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.826100 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.504 local terms energy: -93.134693 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.099 (S_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: 177 Temperature: 1.350000 Total energy: -281.305622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.305622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364159 (E_RNA) where: Base-Base interactions energy: -200.573 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.361 local terms energy: -80.429620 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.059 (S_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: 178 Temperature: 0.900000 Total energy: -401.406078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.453161 (E_RNA) where: Base-Base interactions energy: -266.416 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.117 local terms energy: -134.919696 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.047 (S_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: 178 Temperature: 0.950000 Total energy: -407.970323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.970323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.038811 (E_RNA) where: Base-Base interactions energy: -268.776 where: short stacking energy: -128.451 Base-Backbone interact. energy: -2.462 local terms energy: -136.800616 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.068 (S_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: 178 Temperature: 1.000000 Total energy: -368.782094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.782094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924065 (E_RNA) where: Base-Base interactions energy: -241.681 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.076 local terms energy: -127.166725 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.142 (S_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: 178 Temperature: 1.050000 Total energy: -361.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.408755 (E_RNA) where: Base-Base interactions energy: -245.592 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.322 local terms energy: -115.494343 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.177 (S_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: 178 Temperature: 1.100000 Total energy: -363.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.468744 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.819 local terms energy: -118.457289 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.069 (S_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: 178 Temperature: 1.150000 Total energy: -324.965022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.965022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.065895 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -107.814 Base-Backbone interact. energy: -1.570 local terms energy: -106.792537 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -299.824720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.354611 (E_RNA) where: Base-Base interactions energy: -196.416 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.218 local terms energy: -105.720692 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 2.530 (S_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: 178 Temperature: 1.250000 Total energy: -307.902523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.933168 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.487 local terms energy: -99.497166 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.031 (S_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: 178 Temperature: 1.300000 Total energy: -305.578273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.578273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.877510 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.677 local terms energy: -112.064618 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.299 (S_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: -293.033007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.033007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.160857 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -91.000 Base-Backbone interact. energy: 1.242 local terms energy: -81.774469 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.128 (S_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: 179 Temperature: 0.900000 Total energy: -413.582595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.582595 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -127.350 Base-Backbone interact. energy: -1.422 local terms energy: -135.433831 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.528 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -401.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.830128 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -127.147 Base-Backbone interact. energy: -1.054 local terms energy: -136.750838 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.084 (S_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: 179 Temperature: 1.000000 Total energy: -360.307046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.355070 (E_RNA) where: Base-Base interactions energy: -244.868 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.061 local terms energy: -115.426532 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.048 (S_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: 179 Temperature: 1.050000 Total energy: -373.257155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.257155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.282492 (E_RNA) where: Base-Base interactions energy: -254.752 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.105 local terms energy: -118.424915 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.025 (S_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: 179 Temperature: 1.100000 Total energy: -373.613871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.613871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.715391 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -118.999 Base-Backbone interact. energy: 0.579 local terms energy: -123.686352 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -321.388974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.388974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.422106 (E_RNA) where: Base-Base interactions energy: -204.358 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.197 local terms energy: -116.867367 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.033 (S_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: -346.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982187 (E_RNA) where: Base-Base interactions energy: -244.699 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.420 local terms energy: -101.863613 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.128 (S_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: -295.300598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.300598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.634304 (E_RNA) where: Base-Base interactions energy: -194.046 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.241 local terms energy: -101.347650 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -316.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.466140 (E_RNA) where: Base-Base interactions energy: -200.765 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.693 local terms energy: -116.008689 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 1.422 (S_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: 179 Temperature: 1.350000 Total energy: -287.350885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.350885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.446015 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.416 local terms energy: -98.384388 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.095 (S_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: 180 Temperature: 0.900000 Total energy: -405.666838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799626 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.395 local terms energy: -137.240640 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -384.717678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717678 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -116.132 Base-Backbone interact. energy: -0.316 local terms energy: -126.651971 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -393.143708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.143708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170956 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -132.009 Base-Backbone interact. energy: 2.855 local terms energy: -122.606107 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.027 (S_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: 180 Temperature: 1.050000 Total energy: -360.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.263327 (E_RNA) where: Base-Base interactions energy: -230.145 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.752 local terms energy: -130.366435 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.982 (S_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: 180 Temperature: 1.100000 Total energy: -364.964574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021338 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.084 local terms energy: -118.670331 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -324.590722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.720132 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.186 local terms energy: -115.393697 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -330.615042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.615042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.767022 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.302 local terms energy: -100.115282 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -299.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.433319 (E_RNA) where: Base-Base interactions energy: -192.408 where: short stacking energy: -81.505 Base-Backbone interact. energy: 0.446 local terms energy: -107.471127 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -305.897127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.897127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.508155 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.105 local terms energy: -103.584525 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -304.280409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.280409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.324592 (E_RNA) where: Base-Base interactions energy: -203.216 where: short stacking energy: -95.840 Base-Backbone interact. energy: -0.029 local terms energy: -101.079478 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.044 (S_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: 181 Temperature: 0.900000 Total energy: -406.788248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.788248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.834525 (E_RNA) where: Base-Base interactions energy: -276.295 where: short stacking energy: -133.968 Base-Backbone interact. energy: -1.095 local terms energy: -129.443638 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -399.827415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.827415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.866764 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.001 local terms energy: -133.019118 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.039 (S_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: 181 Temperature: 1.000000 Total energy: -394.226030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333478 (E_RNA) where: Base-Base interactions energy: -266.171 where: short stacking energy: -131.664 Base-Backbone interact. energy: -0.043 local terms energy: -128.119960 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.107 (S_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: 181 Temperature: 1.050000 Total energy: -381.473342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.546757 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.280 local terms energy: -128.102319 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -355.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.476637 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.448 local terms energy: -121.840325 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.130 (S_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: -325.611939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.611939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825347 (E_RNA) where: Base-Base interactions energy: -223.364 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.610 local terms energy: -101.851687 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -331.090921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.090921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.121342 (E_RNA) where: Base-Base interactions energy: -223.186 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.878 local terms energy: -107.057575 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -22.164 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -312.084934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.760009 (E_RNA) where: Base-Base interactions energy: -198.677 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.128 local terms energy: -113.954380 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -294.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.163704 (E_RNA) where: Base-Base interactions energy: -192.146 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.186 local terms energy: -102.831891 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -304.546294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.546294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.716070 (E_RNA) where: Base-Base interactions energy: -202.859 where: short stacking energy: -98.657 Base-Backbone interact. energy: -0.446 local terms energy: -101.410910 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -402.267315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.267315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.416143 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.257 local terms energy: -135.156957 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -399.319840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574521 (E_RNA) where: Base-Base interactions energy: -257.861 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.400 local terms energy: -141.313381 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -389.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121943 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.032 local terms energy: -127.766390 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.067 (S_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: 182 Temperature: 1.050000 Total energy: -374.755755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.843179 (E_RNA) where: Base-Base interactions energy: -259.552 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.316 local terms energy: -114.975223 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -369.564851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.564851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593246 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.157 local terms energy: -120.061325 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.028 (S_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: -369.381827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.620415 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.719 local terms energy: -122.614074 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -309.901620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.901620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.198963 (E_RNA) where: Base-Base interactions energy: -217.062 where: short stacking energy: -105.056 Base-Backbone interact. energy: 2.441 local terms energy: -95.577710 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -328.993667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.993667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296900 (E_RNA) where: Base-Base interactions energy: -222.549 where: short stacking energy: -104.607 Base-Backbone interact. energy: -0.814 local terms energy: -105.933570 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -301.726906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.726906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.796764 (E_RNA) where: Base-Base interactions energy: -211.646 where: short stacking energy: -101.696 Base-Backbone interact. energy: -1.150 local terms energy: -89.000248 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -299.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022874 (E_RNA) where: Base-Base interactions energy: -195.803 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.596 local terms energy: -103.623962 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -405.001938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.001938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.155329 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.371 local terms energy: -137.973024 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -397.141675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.141675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151317 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -129.009 Base-Backbone interact. energy: -1.326 local terms energy: -123.997208 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -387.314666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.314666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.742901 (E_RNA) where: Base-Base interactions energy: -254.531 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.749 local terms energy: -132.463517 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.428 (S_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: 183 Temperature: 1.050000 Total energy: -383.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266023 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.975 local terms energy: -125.079275 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.123 (S_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: 183 Temperature: 1.100000 Total energy: -376.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936310 (E_RNA) where: Base-Base interactions energy: -249.129 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.449 local terms energy: -127.357907 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.336 (S_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: 183 Temperature: 1.150000 Total energy: -319.700949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.700949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.815560 (E_RNA) where: Base-Base interactions energy: -208.537 where: short stacking energy: -94.948 Base-Backbone interact. energy: -0.018 local terms energy: -111.259883 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.115 (S_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: 183 Temperature: 1.200000 Total energy: -316.437571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.437571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.641158 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -95.210 Base-Backbone interact. energy: 0.463 local terms energy: -112.666369 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -334.059192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.059192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.109747 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.643 local terms energy: -106.079292 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.051 (S_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: 183 Temperature: 1.300000 Total energy: -299.430159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.430159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.490877 (E_RNA) where: Base-Base interactions energy: -207.094 where: short stacking energy: -94.652 Base-Backbone interact. energy: -1.313 local terms energy: -91.084347 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -281.682496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.682496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.021622 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -88.773 Base-Backbone interact. energy: -1.579 local terms energy: -91.629145 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -404.213715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.213715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218358 (E_RNA) where: Base-Base interactions energy: -279.823 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.166 local terms energy: -124.228702 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -405.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639298 (E_RNA) where: Base-Base interactions energy: -273.408 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.045 local terms energy: -132.185456 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.126 (S_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: 184 Temperature: 1.000000 Total energy: -398.504558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.504558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.696449 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.001 local terms energy: -127.514443 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.192 (S_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: 184 Temperature: 1.050000 Total energy: -387.665636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.867078 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.086 local terms energy: -113.410721 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.201 (S_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: 184 Temperature: 1.100000 Total energy: -372.024314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.148039 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.009 local terms energy: -119.191769 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.124 (S_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: 184 Temperature: 1.150000 Total energy: -320.959201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.959201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.169147 (E_RNA) where: Base-Base interactions energy: -226.564 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.073 local terms energy: -94.532018 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.210 (S_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: 184 Temperature: 1.200000 Total energy: -316.309612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.309612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.722522 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.645 local terms energy: -105.455686 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -328.952311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.952311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351296 (E_RNA) where: Base-Base interactions energy: -214.792 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.680 local terms energy: -113.879908 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -328.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.025235 (E_RNA) where: Base-Base interactions energy: -225.788 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.389 local terms energy: -102.848273 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.574 (S_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: 184 Temperature: 1.350000 Total energy: -288.091653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.091653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.110417 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.322 local terms energy: -98.275840 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -407.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.656551 (E_RNA) where: Base-Base interactions energy: -275.989 where: short stacking energy: -128.836 Base-Backbone interact. energy: -1.007 local terms energy: -130.660378 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -407.382892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.466524 (E_RNA) where: Base-Base interactions energy: -271.670 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.007 local terms energy: -135.790325 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.084 (S_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: 185 Temperature: 1.000000 Total energy: -394.772134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.772134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.911059 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -127.801 Base-Backbone interact. energy: -1.124 local terms energy: -135.886507 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.139 (S_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: 185 Temperature: 1.050000 Total energy: -386.626773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.704957 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -130.181 Base-Backbone interact. energy: -0.362 local terms energy: -125.054578 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.078 (S_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: 185 Temperature: 1.100000 Total energy: -360.202821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.202821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.292261 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -114.321 Base-Backbone interact. energy: -0.500 local terms energy: -107.397695 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.089 (S_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: 185 Temperature: 1.150000 Total energy: -354.565653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.565653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.641034 (E_RNA) where: Base-Base interactions energy: -241.151 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.029 local terms energy: -113.461573 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -312.860279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.860279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.255214 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.483 local terms energy: -97.631721 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -340.830960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.830960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.999686 (E_RNA) where: Base-Base interactions energy: -226.270 where: short stacking energy: -117.173 Base-Backbone interact. energy: 0.083 local terms energy: -114.813559 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -320.321651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.652262 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.681 local terms energy: -107.514977 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.331 (S_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: 185 Temperature: 1.350000 Total energy: -284.418518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.418518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887839 (E_RNA) where: Base-Base interactions energy: -187.758 where: short stacking energy: -84.455 Base-Backbone interact. energy: 0.219 local terms energy: -97.349052 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -407.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109491 (E_RNA) where: Base-Base interactions energy: -268.721 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.003 local terms energy: -138.385404 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -404.201544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.201544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.223211 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.027 local terms energy: -130.871780 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.022 (S_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: 186 Temperature: 1.000000 Total energy: -391.930300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.930300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050750 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.537 local terms energy: -127.719304 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.120 (S_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: 186 Temperature: 1.050000 Total energy: -374.903456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.962263 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -117.405 Base-Backbone interact. energy: -1.987 local terms energy: -121.043774 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.059 (S_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: 186 Temperature: 1.100000 Total energy: -346.569208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.569208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.875277 (E_RNA) where: Base-Base interactions energy: -228.767 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.124 local terms energy: -117.984605 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.306 (S_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: 186 Temperature: 1.150000 Total energy: -321.445420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.445420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832941 (E_RNA) where: Base-Base interactions energy: -202.439 where: short stacking energy: -94.588 Base-Backbone interact. energy: 0.233 local terms energy: -119.626472 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.388 (S_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: 186 Temperature: 1.200000 Total energy: -325.721011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.721011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819953 (E_RNA) where: Base-Base interactions energy: -215.486 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.447 local terms energy: -109.887286 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.099 (S_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: 186 Temperature: 1.250000 Total energy: -306.603821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.603821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.969329 (E_RNA) where: Base-Base interactions energy: -208.167 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.038 local terms energy: -98.764493 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -311.551333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.551333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699218 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.018 local terms energy: -98.749401 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.148 (S_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: 186 Temperature: 1.350000 Total energy: -309.144337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.144337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.731963 (E_RNA) where: Base-Base interactions energy: -199.631 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.143 local terms energy: -109.957815 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -401.826705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.826705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.091231 (E_RNA) where: Base-Base interactions energy: -266.893 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.005 local terms energy: -135.192842 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -404.558200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.558200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.577117 (E_RNA) where: Base-Base interactions energy: -270.654 where: short stacking energy: -129.719 Base-Backbone interact. energy: -1.208 local terms energy: -132.715021 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.019 (S_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: 187 Temperature: 1.000000 Total energy: -400.071003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.071003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.071003 (E_RNA) where: Base-Base interactions energy: -273.552 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.576 local terms energy: -125.942703 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -388.277576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.277576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.364276 (E_RNA) where: Base-Base interactions energy: -261.029 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.094 local terms energy: -127.242154 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.087 (S_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: 187 Temperature: 1.100000 Total energy: -342.057187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.057187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.095916 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.602 local terms energy: -111.251619 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.039 (S_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: 187 Temperature: 1.150000 Total energy: -351.534478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992202 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.728 local terms energy: -119.194253 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.458 (S_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: 187 Temperature: 1.200000 Total energy: -327.957535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151933 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.685 local terms energy: -109.022992 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.194 (S_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: 187 Temperature: 1.250000 Total energy: -320.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.158884 (E_RNA) where: Base-Base interactions energy: -217.227 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.516 local terms energy: -103.416000 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.161 (S_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: -322.027859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.144045 (E_RNA) where: Base-Base interactions energy: -207.542 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.645 local terms energy: -113.957168 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.116 (S_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: 187 Temperature: 1.350000 Total energy: -300.326956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.326956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.449115 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.100 local terms energy: -98.622528 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -400.293741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.293741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.407318 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.282 local terms energy: -135.579893 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -398.844233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.003262 (E_RNA) where: Base-Base interactions energy: -264.902 where: short stacking energy: -122.582 Base-Backbone interact. energy: -1.690 local terms energy: -132.411589 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.159 (S_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: 188 Temperature: 1.000000 Total energy: -396.324568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.324568 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.290 local terms energy: -129.512349 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -38.006 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -378.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738490 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.174 local terms energy: -115.136701 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -337.375610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.375610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.925888 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.007 local terms energy: -111.664936 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.550 (S_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: 188 Temperature: 1.150000 Total energy: -336.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817824 (E_RNA) where: Base-Base interactions energy: -225.780 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.342 local terms energy: -110.695731 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.050 (S_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: 188 Temperature: 1.200000 Total energy: -318.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.945485 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -99.065 Base-Backbone interact. energy: 1.519 local terms energy: -98.117759 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.242 (S_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: 188 Temperature: 1.250000 Total energy: -300.758943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036162 (E_RNA) where: Base-Base interactions energy: -194.520 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.654 local terms energy: -105.861760 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.277 (S_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: 188 Temperature: 1.300000 Total energy: -318.609272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.737941 (E_RNA) where: Base-Base interactions energy: -216.143 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.367 local terms energy: -102.227321 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.129 (S_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: 188 Temperature: 1.350000 Total energy: -296.174956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.174956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.450468 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -93.092 Base-Backbone interact. energy: -1.925 local terms energy: -98.575369 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -405.827208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.827208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.942820 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.291 local terms energy: -134.300847 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.116 (S_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: 189 Temperature: 0.950000 Total energy: -397.180790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.208411 (E_RNA) where: Base-Base interactions energy: -271.891 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.004 local terms energy: -125.313859 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.028 (S_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: 189 Temperature: 1.000000 Total energy: -394.103576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.103576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.323170 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.027 local terms energy: -124.164355 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -362.028946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.028946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164833 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.001 local terms energy: -124.337464 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.136 (S_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: 189 Temperature: 1.100000 Total energy: -372.259980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.259980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.300983 (E_RNA) where: Base-Base interactions energy: -254.096 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.114 local terms energy: -118.091307 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.041 (S_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: 189 Temperature: 1.150000 Total energy: -343.767761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.767761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.800356 (E_RNA) where: Base-Base interactions energy: -226.369 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.029 local terms energy: -117.401963 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.033 (S_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: 189 Temperature: 1.200000 Total energy: -328.957084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.957084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.010615 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.054 local terms energy: -103.082194 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.054 (S_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: 189 Temperature: 1.250000 Total energy: -308.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.729301 (E_RNA) where: Base-Base interactions energy: -199.829 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.371 local terms energy: -108.529162 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.242 (S_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: 189 Temperature: 1.300000 Total energy: -314.887281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.887281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022934 (E_RNA) where: Base-Base interactions energy: -207.654 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.996 local terms energy: -106.372586 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.136 (S_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: 189 Temperature: 1.350000 Total energy: -309.049300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.049300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.150536 (E_RNA) where: Base-Base interactions energy: -204.535 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.053 local terms energy: -104.561801 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.101 (S_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: 190 Temperature: 0.900000 Total energy: -405.296147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.296147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.389917 (E_RNA) where: Base-Base interactions energy: -277.417 where: short stacking energy: -133.437 Base-Backbone interact. energy: -0.094 local terms energy: -127.878876 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -396.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881898 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.091 local terms energy: -123.596905 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.097 (S_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: 190 Temperature: 1.000000 Total energy: -398.089775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.089775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.318418 (E_RNA) where: Base-Base interactions energy: -268.906 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.282 local terms energy: -129.130299 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.229 (S_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: 190 Temperature: 1.050000 Total energy: -348.653612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217792 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.977 local terms energy: -119.574757 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.564 (S_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: 190 Temperature: 1.100000 Total energy: -348.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.437239 (E_RNA) where: Base-Base interactions energy: -237.759 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.267 local terms energy: -110.411929 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.232 (S_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: 190 Temperature: 1.150000 Total energy: -352.016221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.016221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.077254 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.053 local terms energy: -103.990675 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.061 (S_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: 190 Temperature: 1.200000 Total energy: -318.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.945386 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.337 local terms energy: -112.580960 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.503 (S_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: 190 Temperature: 1.250000 Total energy: -315.334598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730214 (E_RNA) where: Base-Base interactions energy: -205.684 where: short stacking energy: -102.927 Base-Backbone interact. energy: -0.562 local terms energy: -109.483983 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.396 (S_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: 190 Temperature: 1.300000 Total energy: -301.638063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.638063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.930881 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.069 local terms energy: -107.956397 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.293 (S_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: 190 Temperature: 1.350000 Total energy: -282.734433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.734433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.978485 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -88.929 Base-Backbone interact. energy: 0.246 local terms energy: -97.891311 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.244 (S_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: 191 Temperature: 0.900000 Total energy: -417.274600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.381690 (E_RNA) where: Base-Base interactions energy: -279.871 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.621 local terms energy: -136.889935 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. 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: -385.423436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.423436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.519291 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -127.480 Base-Backbone interact. energy: -1.803 local terms energy: -128.579332 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -402.175398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.175398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.390567 (E_RNA) where: Base-Base interactions energy: -269.849 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.870 local terms energy: -131.671562 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.215 (S_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: 191 Temperature: 1.050000 Total energy: -367.553551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.553551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.707569 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -120.228 Base-Backbone interact. energy: -1.343 local terms energy: -120.279185 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.154 (S_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: 191 Temperature: 1.100000 Total energy: -330.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.713829 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -94.583 Base-Backbone interact. energy: 4.731 local terms energy: -119.802747 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.071 (S_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: 191 Temperature: 1.150000 Total energy: -364.215331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.215331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.474847 (E_RNA) where: Base-Base interactions energy: -239.519 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.692 local terms energy: -124.264178 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.260 (S_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: 191 Temperature: 1.200000 Total energy: -328.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968867 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -99.997 Base-Backbone interact. energy: 1.366 local terms energy: -112.312709 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.628 (S_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: 191 Temperature: 1.250000 Total energy: -334.941103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.941103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063270 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.934 local terms energy: -107.769563 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.122 (S_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: 191 Temperature: 1.300000 Total energy: -303.048718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.143498 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -87.149 Base-Backbone interact. energy: 0.098 local terms energy: -105.387900 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.095 (S_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: 191 Temperature: 1.350000 Total energy: -299.397949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.754558 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.059 local terms energy: -100.918857 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. 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: -391.804558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.804558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156651 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -109.136 Base-Backbone interact. energy: -1.079 local terms energy: -135.143878 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.352 (S_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: 192 Temperature: 0.950000 Total energy: -408.990257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.092839 (E_RNA) where: Base-Base interactions energy: -269.871 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.187 local terms energy: -139.035452 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -392.149024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.149024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225680 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.041 local terms energy: -133.250678 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.077 (S_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: 192 Temperature: 1.050000 Total energy: -363.867422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.867422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226003 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.010 local terms energy: -120.571791 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.359 (S_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: 192 Temperature: 1.100000 Total energy: -368.775300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.775300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924545 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.132 local terms energy: -117.267284 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.149 (S_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: 192 Temperature: 1.150000 Total energy: -325.884472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.901657 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.090 local terms energy: -96.709697 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.017 (S_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: 192 Temperature: 1.200000 Total energy: -344.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.480889 (E_RNA) where: Base-Base interactions energy: -230.047 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.050 local terms energy: -114.384039 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -305.740500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.740500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.799384 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.245 local terms energy: -102.098286 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -297.872609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.872609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.922542 (E_RNA) where: Base-Base interactions energy: -188.518 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.228 local terms energy: -109.177024 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.050 (S_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: 192 Temperature: 1.350000 Total energy: -296.342078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.342078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.593265 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.450 local terms energy: -100.453457 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. 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: -407.227255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.227255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.311368 (E_RNA) where: Base-Base interactions energy: -278.936 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.090 local terms energy: -128.285002 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -395.705181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.705181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.705181 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.016 local terms energy: -127.813136 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -387.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.686653 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -128.613 Base-Backbone interact. energy: -1.283 local terms energy: -120.643291 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.029 (S_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: 193 Temperature: 1.050000 Total energy: -360.364484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.364484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.371226 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -116.410 Base-Backbone interact. energy: -1.176 local terms energy: -129.477779 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.007 (S_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: 193 Temperature: 1.100000 Total energy: -347.790950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.790950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.084299 (E_RNA) where: Base-Base interactions energy: -227.885 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.825 local terms energy: -119.374294 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.293 (S_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: 193 Temperature: 1.150000 Total energy: -331.626568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.626568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.742022 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.416 local terms energy: -114.871055 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.115 (S_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: 193 Temperature: 1.200000 Total energy: -320.380814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.380814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727053 (E_RNA) where: Base-Base interactions energy: -202.138 where: short stacking energy: -92.089 Base-Backbone interact. energy: -0.103 local terms energy: -118.486447 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -315.483722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.483722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.545571 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.046 local terms energy: -100.064550 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -300.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.275969 (E_RNA) where: Base-Base interactions energy: -198.419 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.266 local terms energy: -101.591400 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.199 (S_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: 193 Temperature: 1.350000 Total energy: -286.847869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.847869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.466050 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -88.809 Base-Backbone interact. energy: 2.395 local terms energy: -100.557171 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -407.128087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.128087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.216262 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.775 local terms energy: -132.144096 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -403.915584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.915584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.915584 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -131.322 Base-Backbone interact. energy: 0.191 local terms energy: -133.801188 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -391.125351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.283831 (E_RNA) where: Base-Base interactions energy: -269.222 where: short stacking energy: -134.008 Base-Backbone interact. energy: 1.205 local terms energy: -123.266096 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.158 (S_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: 194 Temperature: 1.050000 Total energy: -363.295417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.338095 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.068 local terms energy: -121.168218 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.043 (S_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: 194 Temperature: 1.100000 Total energy: -365.300915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320144 (E_RNA) where: Base-Base interactions energy: -244.055 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.005 local terms energy: -121.260921 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.019 (S_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: 194 Temperature: 1.150000 Total energy: -337.329024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.329024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.420251 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -102.322 Base-Backbone interact. energy: -1.548 local terms energy: -118.267647 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -327.331931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.331931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.432638 (E_RNA) where: Base-Base interactions energy: -225.033 where: short stacking energy: -93.943 Base-Backbone interact. energy: 0.861 local terms energy: -103.260484 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.101 (S_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: -328.946543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.946543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483885 (E_RNA) where: Base-Base interactions energy: -218.259 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.110 local terms energy: -111.115249 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.537 (S_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: -300.791426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.791426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.823857 (E_RNA) where: Base-Base interactions energy: -202.299 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.486 local terms energy: -98.038390 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.032 (S_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: -311.478901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.478901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.017430 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.044 local terms energy: -93.468953 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -399.477470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.477470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.480812 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -129.336 Base-Backbone interact. energy: 1.053 local terms energy: -135.385468 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.003 (S_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: 195 Temperature: 0.950000 Total energy: -383.470011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.470011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870071 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -115.811 Base-Backbone interact. energy: -0.599 local terms energy: -127.090368 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -406.299434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.299434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.429029 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.522 local terms energy: -138.863673 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -368.549022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.668156 (E_RNA) where: Base-Base interactions energy: -247.874 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.863 local terms energy: -119.931487 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.119 (S_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: -372.514172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.538251 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.454 local terms energy: -113.978140 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.024 (S_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: 195 Temperature: 1.150000 Total energy: -362.268257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.268257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.461297 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.257 local terms energy: -119.997235 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -342.372471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.411599 (E_RNA) where: Base-Base interactions energy: -234.451 where: short stacking energy: -112.346 Base-Backbone interact. energy: -0.002 local terms energy: -107.958779 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.039 (S_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: -325.070663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.070663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.502356 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.212 local terms energy: -115.638544 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.432 (S_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: -297.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.011120 (E_RNA) where: Base-Base interactions energy: -191.171 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.243 local terms energy: -106.597131 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.373 (S_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: -287.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809106 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.466 local terms energy: -97.435568 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.115 (S_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: 196 Temperature: 0.900000 Total energy: -395.275543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.357099 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -128.917 Base-Backbone interact. energy: 0.381 local terms energy: -131.407332 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -398.532708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.532708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.633778 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -131.417 Base-Backbone interact. energy: -1.099 local terms energy: -130.578013 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -386.789761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.789761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.827970 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.027 local terms energy: -129.086792 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.038 (S_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: 196 Temperature: 1.050000 Total energy: -369.379016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.379016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.490565 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.707 local terms energy: -127.618654 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.112 (S_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: 196 Temperature: 1.100000 Total energy: -368.451269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.451269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455368 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.086 local terms energy: -117.387008 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.004 (S_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: 196 Temperature: 1.150000 Total energy: -353.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.494723 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.022 local terms energy: -107.409298 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.352 (S_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: -321.430818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.430818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.541074 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.683 local terms energy: -109.323255 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.110 (S_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: 196 Temperature: 1.250000 Total energy: -323.725719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.725719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791008 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.898 local terms energy: -108.126822 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.065 (S_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: -303.716345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.716345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098475 (E_RNA) where: Base-Base interactions energy: -201.243 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.553 local terms energy: -102.302724 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.382 (S_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: -257.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.078324 (E_RNA) where: Base-Base interactions energy: -166.290 where: short stacking energy: -79.890 Base-Backbone interact. energy: -1.021 local terms energy: -90.767753 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.356 (S_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: 197 Temperature: 0.900000 Total energy: -410.231904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.231904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342998 (E_RNA) where: Base-Base interactions energy: -284.546 where: short stacking energy: -129.181 Base-Backbone interact. energy: -1.878 local terms energy: -123.918900 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -407.936423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.939171 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.052 local terms energy: -134.907601 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -395.255833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.396426 (E_RNA) where: Base-Base interactions energy: -255.653 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.152 local terms energy: -139.591959 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.141 (S_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: 197 Temperature: 1.050000 Total energy: -386.596028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.596028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674320 (E_RNA) where: Base-Base interactions energy: -255.036 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.308 local terms energy: -131.330153 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.078 (S_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: 197 Temperature: 1.100000 Total energy: -330.213902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.213902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516904 (E_RNA) where: Base-Base interactions energy: -224.332 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.013 local terms energy: -106.171764 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.303 (S_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: -337.027538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167923 (E_RNA) where: Base-Base interactions energy: -223.793 where: short stacking energy: -95.431 Base-Backbone interact. energy: -1.043 local terms energy: -112.331723 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -337.422092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.422092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.494442 (E_RNA) where: Base-Base interactions energy: -231.252 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.363 local terms energy: -105.879347 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.072 (S_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: -305.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.544655 (E_RNA) where: Base-Base interactions energy: -206.198 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.159 local terms energy: -99.187302 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -292.141135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.141135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.505999 (E_RNA) where: Base-Base interactions energy: -194.846 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.547 local terms energy: -97.112743 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.365 (S_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: 197 Temperature: 1.350000 Total energy: -286.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.355198 (E_RNA) where: Base-Base interactions energy: -186.513 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.159 local terms energy: -99.683141 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -408.344091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.344091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.479187 (E_RNA) where: Base-Base interactions energy: -268.292 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.401 local terms energy: -139.786180 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.135 (S_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: 198 Temperature: 0.950000 Total energy: -399.786680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.786680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935581 (E_RNA) where: Base-Base interactions energy: -269.816 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.634 local terms energy: -129.485636 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.149 (S_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: 198 Temperature: 1.000000 Total energy: -390.034609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082488 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.088 local terms energy: -128.308163 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.048 (S_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: 198 Temperature: 1.050000 Total energy: -386.682346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.682346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.824941 (E_RNA) where: Base-Base interactions energy: -257.448 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.764 local terms energy: -128.613621 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.143 (S_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: 198 Temperature: 1.100000 Total energy: -355.929776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.929776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.076067 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.416 local terms energy: -114.829396 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.146 (S_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: -345.094089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.094089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.310602 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.924 local terms energy: -115.364146 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. 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: -310.486741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.486741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.657048 (E_RNA) where: Base-Base interactions energy: -200.704 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.176 local terms energy: -109.777235 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.170 (S_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: 198 Temperature: 1.250000 Total energy: -329.754990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.754990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773419 (E_RNA) where: Base-Base interactions energy: -221.913 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.437 local terms energy: -107.423080 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -297.766749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.766749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160186 (E_RNA) where: Base-Base interactions energy: -201.780 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.100 local terms energy: -96.280666 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -293.217585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.217585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.717954 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.314 local terms energy: -101.263061 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -411.308380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.308380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.308380 (E_RNA) where: Base-Base interactions energy: -279.331 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.051 local terms energy: -131.926530 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.058 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -394.570428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.570428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.598654 (E_RNA) where: Base-Base interactions energy: -267.863 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.661 local terms energy: -126.074605 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.028 (S_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: 199 Temperature: 1.000000 Total energy: -396.108545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128961 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -123.178 Base-Backbone interact. energy: -1.477 local terms energy: -133.368290 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.020 (S_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: 199 Temperature: 1.050000 Total energy: -386.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856056 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.314 local terms energy: -125.891151 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.118 (S_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: 199 Temperature: 1.100000 Total energy: -356.390816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.390816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464413 (E_RNA) where: Base-Base interactions energy: -231.015 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.044 local terms energy: -125.405598 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.074 (S_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: -323.306306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.306306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.316829 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.017 local terms energy: -101.767341 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.011 (S_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: -342.574802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.574802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.629251 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.415 local terms energy: -111.168074 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -329.562329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.729316 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.593 local terms energy: -112.636561 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.167 (S_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: 199 Temperature: 1.300000 Total energy: -311.462652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.462652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.490515 (E_RNA) where: Base-Base interactions energy: -213.122 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.681 local terms energy: -97.686992 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -286.219928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.312219 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.357 local terms energy: -99.350233 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -407.665284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.665284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.746669 (E_RNA) where: Base-Base interactions energy: -272.239 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.141 local terms energy: -135.367281 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.081 (S_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: 200 Temperature: 0.950000 Total energy: -402.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639624 (E_RNA) where: Base-Base interactions energy: -272.743 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.285 local terms energy: -130.182180 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -387.806166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.806166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958222 (E_RNA) where: Base-Base interactions energy: -261.157 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.274 local terms energy: -126.527496 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -377.628921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.800438 (E_RNA) where: Base-Base interactions energy: -247.681 where: short stacking energy: -121.483 Base-Backbone interact. energy: -1.104 local terms energy: -129.014866 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.172 (S_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: 200 Temperature: 1.100000 Total energy: -350.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.971931 (E_RNA) where: Base-Base interactions energy: -235.648 where: short stacking energy: -112.531 Base-Backbone interact. energy: -3.254 local terms energy: -112.069649 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.183 (S_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: -324.653723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.653723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.897561 (E_RNA) where: Base-Base interactions energy: -208.820 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.504 local terms energy: -115.572857 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.244 (S_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: 200 Temperature: 1.200000 Total energy: -343.284337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.284337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.549974 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.105 local terms energy: -108.355654 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.266 (S_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: -305.443539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.443539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703371 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -104.902 Base-Backbone interact. energy: 1.103 local terms energy: -103.996546 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -303.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.239259 (E_RNA) where: Base-Base interactions energy: -206.598 where: short stacking energy: -90.447 Base-Backbone interact. energy: 0.647 local terms energy: -98.288619 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.317 (S_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: 200 Temperature: 1.350000 Total energy: -295.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.340938 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.240 local terms energy: -102.025970 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -408.957502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.957502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.044585 (E_RNA) where: Base-Base interactions energy: -275.517 where: short stacking energy: -134.542 Base-Backbone interact. energy: 1.733 local terms energy: -135.260898 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.087 (S_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: 201 Temperature: 0.950000 Total energy: -397.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255184 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.444 local terms energy: -136.972098 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.360 (S_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: 201 Temperature: 1.000000 Total energy: -392.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.713083 (E_RNA) where: Base-Base interactions energy: -263.410 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.025 local terms energy: -129.277589 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.001 (S_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: 201 Temperature: 1.050000 Total energy: -369.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.610800 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -118.198 Base-Backbone interact. energy: 1.248 local terms energy: -119.657209 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -357.804248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.804248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.980047 (E_RNA) where: Base-Base interactions energy: -239.913 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.478 local terms energy: -117.589775 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.176 (S_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: 201 Temperature: 1.150000 Total energy: -344.990287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.990287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055161 (E_RNA) where: Base-Base interactions energy: -236.493 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.089 local terms energy: -108.473205 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -319.572057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.572057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.830593 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.094 local terms energy: -111.348351 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.259 (S_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: 201 Temperature: 1.250000 Total energy: -320.766763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.068015 (E_RNA) where: Base-Base interactions energy: -212.302 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.625 local terms energy: -108.140447 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.301 (S_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: 201 Temperature: 1.300000 Total energy: -319.655621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.759698 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.108 local terms energy: -116.402318 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.104 (S_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: 201 Temperature: 1.350000 Total energy: -307.613777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.613777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.021379 (E_RNA) where: Base-Base interactions energy: -207.338 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.147 local terms energy: -100.536281 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -402.611255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.752678 (E_RNA) where: Base-Base interactions energy: -276.104 where: short stacking energy: -135.667 Base-Backbone interact. energy: 0.750 local terms energy: -127.398466 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.141 (S_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: 202 Temperature: 0.950000 Total energy: -399.684616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.684616 (E_RNA) where: Base-Base interactions energy: -268.715 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.057 local terms energy: -130.912215 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -390.845790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.845790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885269 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -131.515 Base-Backbone interact. energy: -1.013 local terms energy: -128.924746 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.039 (S_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: -374.280394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.280394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.629128 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -111.747 Base-Backbone interact. energy: -0.072 local terms energy: -119.857178 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.349 (S_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: 202 Temperature: 1.100000 Total energy: -352.986623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.105012 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.006 local terms energy: -121.139652 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -365.378439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.378439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427505 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -122.394 Base-Backbone interact. energy: -1.619 local terms energy: -123.604881 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.049 (S_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: 202 Temperature: 1.200000 Total energy: -325.925704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.240325 (E_RNA) where: Base-Base interactions energy: -212.853 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.165 local terms energy: -113.221536 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.315 (S_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: 202 Temperature: 1.250000 Total energy: -331.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.834541 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.248 local terms energy: -109.746020 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.021 (S_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: 202 Temperature: 1.300000 Total energy: -311.522423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.522423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.753623 (E_RNA) where: Base-Base interactions energy: -206.912 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.019 local terms energy: -104.822106 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.231 (S_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: 202 Temperature: 1.350000 Total energy: -284.159596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.708176 (E_RNA) where: Base-Base interactions energy: -189.487 where: short stacking energy: -84.741 Base-Backbone interact. energy: -0.360 local terms energy: -94.860470 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -413.775680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.775680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.855391 (E_RNA) where: Base-Base interactions energy: -274.203 where: short stacking energy: -131.332 Base-Backbone interact. energy: -0.107 local terms energy: -139.544762 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.080 (S_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: 203 Temperature: 0.950000 Total energy: -397.340122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.340122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605883 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.963 local terms energy: -140.048023 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -388.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442812 (E_RNA) where: Base-Base interactions energy: -262.486 where: short stacking energy: -130.809 Base-Backbone interact. energy: 0.171 local terms energy: -127.127531 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.492 (S_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: 203 Temperature: 1.050000 Total energy: -387.329688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.329688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.647168 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.787 local terms energy: -119.112396 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.317 (S_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: 203 Temperature: 1.100000 Total energy: -380.805845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.805845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901518 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.699 local terms energy: -123.487936 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -342.284272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.284272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.348964 (E_RNA) where: Base-Base interactions energy: -227.358 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.116 local terms energy: -114.875246 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.065 (S_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: 203 Temperature: 1.200000 Total energy: -344.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055454 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.250 local terms energy: -117.294917 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -313.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.351139 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.010 local terms energy: -110.004782 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.778 (S_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: 203 Temperature: 1.300000 Total energy: -303.895135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.895135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.066935 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.742 local terms energy: -97.311602 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.172 (S_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: 203 Temperature: 1.350000 Total energy: -281.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.448454 (E_RNA) where: Base-Base interactions energy: -187.856 where: short stacking energy: -91.845 Base-Backbone interact. energy: -0.373 local terms energy: -93.219511 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -407.113286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.113286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.232509 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.007 local terms energy: -132.211441 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.119 (S_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: 204 Temperature: 0.950000 Total energy: -398.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.458435 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -134.554 Base-Backbone interact. energy: -1.207 local terms energy: -133.186615 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -394.372935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.565255 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -122.798 Base-Backbone interact. energy: -1.153 local terms energy: -130.287863 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.192 (S_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: 204 Temperature: 1.050000 Total energy: -383.835326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.835326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.957109 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -126.886 Base-Backbone interact. energy: -1.778 local terms energy: -124.334222 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.122 (S_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: 204 Temperature: 1.100000 Total energy: -354.865815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.865815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987694 (E_RNA) where: Base-Base interactions energy: -231.502 where: short stacking energy: -115.013 Base-Backbone interact. energy: 0.496 local terms energy: -123.981241 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.122 (S_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: 204 Temperature: 1.150000 Total energy: -353.480482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.480482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.709835 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.017 local terms energy: -122.752600 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.229 (S_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: 204 Temperature: 1.200000 Total energy: -352.408843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.408843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.701822 (E_RNA) where: Base-Base interactions energy: -231.540 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.221 local terms energy: -120.940220 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -313.460425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.460425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633328 (E_RNA) where: Base-Base interactions energy: -192.517 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.327 local terms energy: -120.789732 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.173 (S_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: 204 Temperature: 1.300000 Total energy: -311.865225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.865225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.317308 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.388 local terms energy: -105.209300 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.452 (S_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: 204 Temperature: 1.350000 Total energy: -291.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.416724 (E_RNA) where: Base-Base interactions energy: -194.258 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.667 local terms energy: -96.491750 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -408.084807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.084807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.301710 (E_RNA) where: Base-Base interactions energy: -277.471 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.496 local terms energy: -130.334245 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.217 (S_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: 205 Temperature: 0.950000 Total energy: -403.151004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.221822 (E_RNA) where: Base-Base interactions energy: -272.813 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.221 local terms energy: -130.187566 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -403.376381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.604626 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -120.254 Base-Backbone interact. energy: -2.265 local terms energy: -137.704114 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.228 (S_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: 205 Temperature: 1.050000 Total energy: -364.762998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.762998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.944410 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.462 local terms energy: -127.575826 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.181 (S_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: 205 Temperature: 1.100000 Total energy: -373.368478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511775 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.051 local terms energy: -116.457483 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.143 (S_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: 205 Temperature: 1.150000 Total energy: -340.132525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.132525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582143 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -109.358 Base-Backbone interact. energy: -1.054 local terms energy: -129.725196 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.450 (S_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: 205 Temperature: 1.200000 Total energy: -343.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.776615 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.068 local terms energy: -114.464627 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.191 (S_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: 205 Temperature: 1.250000 Total energy: -314.773065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.773065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815788 (E_RNA) where: Base-Base interactions energy: -214.086 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.118 local terms energy: -100.611980 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.043 (S_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: 205 Temperature: 1.300000 Total energy: -303.540928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.540928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.989410 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -88.550 Base-Backbone interact. energy: -1.884 local terms energy: -105.469635 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.448 (S_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: 205 Temperature: 1.350000 Total energy: -314.994178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.994178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.059568 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.067 local terms energy: -108.311900 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.065 (S_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: 206 Temperature: 0.900000 Total energy: -405.954218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.968609 (E_RNA) where: Base-Base interactions energy: -271.102 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.043 local terms energy: -134.823977 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -403.149911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.149911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276472 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -128.909 Base-Backbone interact. energy: -1.001 local terms energy: -141.240930 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -396.654956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.654956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964951 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -129.788 Base-Backbone interact. energy: -0.161 local terms energy: -130.172051 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.310 (S_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: 206 Temperature: 1.050000 Total energy: -357.038590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.038590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.137641 (E_RNA) where: Base-Base interactions energy: -235.950 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.291 local terms energy: -120.896743 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.099 (S_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: 206 Temperature: 1.100000 Total energy: -376.542585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.542585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.789196 (E_RNA) where: Base-Base interactions energy: -246.357 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.101 local terms energy: -130.330810 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.247 (S_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: 206 Temperature: 1.150000 Total energy: -321.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877386 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.042 local terms energy: -103.655027 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -325.229771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.229771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.358039 (E_RNA) where: Base-Base interactions energy: -216.328 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.761 local terms energy: -108.269462 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.128 (S_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: 206 Temperature: 1.250000 Total energy: -334.044402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143855 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.673 local terms energy: -107.670909 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.099 (S_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: 206 Temperature: 1.300000 Total energy: -305.954893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.083809 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.313 local terms energy: -110.695974 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.129 (S_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: 206 Temperature: 1.350000 Total energy: -299.470726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.470726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.502548 (E_RNA) where: Base-Base interactions energy: -190.379 where: short stacking energy: -89.249 Base-Backbone interact. energy: -1.450 local terms energy: -107.672684 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.032 (S_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: 207 Temperature: 0.900000 Total energy: -411.138329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.138329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.165305 (E_RNA) where: Base-Base interactions energy: -279.492 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.052 local terms energy: -131.621318 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.027 (S_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: 207 Temperature: 0.950000 Total energy: -410.520235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.759258 (E_RNA) where: Base-Base interactions energy: -273.030 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.201 local terms energy: -137.528344 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -392.276982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.276982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.436103 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -118.831 Base-Backbone interact. energy: -0.007 local terms energy: -127.818036 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.159 (S_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: 207 Temperature: 1.050000 Total energy: -381.581042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.581042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646741 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.611 local terms energy: -123.516522 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.066 (S_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: 207 Temperature: 1.100000 Total energy: -376.500731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.532919 (E_RNA) where: Base-Base interactions energy: -265.378 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.020 local terms energy: -111.135638 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.032 (S_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: 207 Temperature: 1.150000 Total energy: -355.884030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.884030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.917920 (E_RNA) where: Base-Base interactions energy: -236.615 where: short stacking energy: -110.003 Base-Backbone interact. energy: -0.796 local terms energy: -118.506889 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.034 (S_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: 207 Temperature: 1.200000 Total energy: -348.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.688410 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.449 local terms energy: -104.795524 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.139 (S_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: 207 Temperature: 1.250000 Total energy: -279.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517866 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.678 local terms energy: -98.682307 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.148 (S_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: 207 Temperature: 1.300000 Total energy: -325.334700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.334700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.452904 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -103.873 Base-Backbone interact. energy: -1.158 local terms energy: -110.110651 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.118 (S_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: 207 Temperature: 1.350000 Total energy: -273.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.013300 (E_RNA) where: Base-Base interactions energy: -181.357 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.199 local terms energy: -92.456629 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.228 (S_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: 208 Temperature: 0.900000 Total energy: -407.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.198790 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.156 local terms energy: -135.213183 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -398.730058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.730058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758831 (E_RNA) where: Base-Base interactions energy: -276.541 where: short stacking energy: -135.138 Base-Backbone interact. energy: -1.176 local terms energy: -121.041747 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.029 (S_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: 208 Temperature: 1.000000 Total energy: -390.006971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.006971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.052447 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.001 local terms energy: -130.334794 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.045 (S_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: 208 Temperature: 1.050000 Total energy: -377.400608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.400608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.758501 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -127.849 Base-Backbone interact. energy: -1.583 local terms energy: -128.050251 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.358 (S_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: 208 Temperature: 1.100000 Total energy: -359.000959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.000959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.165351 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.023 local terms energy: -108.527307 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -365.727171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927658 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.033 local terms energy: -113.629300 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -279.685681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.685681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.856328 (E_RNA) where: Base-Base interactions energy: -179.453 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.663 local terms energy: -102.740099 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 3.171 (S_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: 208 Temperature: 1.250000 Total energy: -310.972916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.972916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075877 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -93.937 Base-Backbone interact. energy: -0.534 local terms energy: -105.844688 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.103 (S_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: 208 Temperature: 1.300000 Total energy: -281.816808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.816808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.193432 (E_RNA) where: Base-Base interactions energy: -187.503 where: short stacking energy: -77.574 Base-Backbone interact. energy: -0.800 local terms energy: -93.890344 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.377 (S_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: 208 Temperature: 1.350000 Total energy: -285.620959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.620959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.794920 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -90.594 Base-Backbone interact. energy: 0.348 local terms energy: -91.904167 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.174 (S_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: 209 Temperature: 0.900000 Total energy: -410.612614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.612614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.651359 (E_RNA) where: Base-Base interactions energy: -270.450 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.575 local terms energy: -139.626131 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -405.326326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.326326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.398813 (E_RNA) where: Base-Base interactions energy: -267.552 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.100 local terms energy: -137.747013 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -396.803342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019767 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.019 local terms energy: -132.283170 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.216 (S_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: 209 Temperature: 1.050000 Total energy: -388.789087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.789087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926269 (E_RNA) where: Base-Base interactions energy: -254.807 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.086 local terms energy: -134.033236 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -380.493067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.493067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.689641 (E_RNA) where: Base-Base interactions energy: -257.280 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.009 local terms energy: -123.400497 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -374.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120245 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.276 local terms energy: -121.014446 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. 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: -304.441956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.441956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.635115 (E_RNA) where: Base-Base interactions energy: -199.971 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.171 local terms energy: -104.492906 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.193 (S_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: 209 Temperature: 1.250000 Total energy: -328.236206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.236206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378893 (E_RNA) where: Base-Base interactions energy: -228.495 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.540 local terms energy: -99.344600 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.143 (S_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: 209 Temperature: 1.300000 Total energy: -293.596562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999165 (E_RNA) where: Base-Base interactions energy: -191.564 where: short stacking energy: -89.168 Base-Backbone interact. energy: 0.352 local terms energy: -102.786880 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.403 (S_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: 209 Temperature: 1.350000 Total energy: -292.699772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.711110 (E_RNA) where: Base-Base interactions energy: -185.480 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.593 local terms energy: -106.638187 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.011 (S_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: 210 Temperature: 0.900000 Total energy: -404.699906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.699906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.739882 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.836 local terms energy: -138.464851 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -402.088541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.111418 (E_RNA) where: Base-Base interactions energy: -269.551 where: short stacking energy: -135.658 Base-Backbone interact. energy: -0.170 local terms energy: -132.390551 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.023 (S_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: 210 Temperature: 1.000000 Total energy: -392.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373145 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -124.967 Base-Backbone interact. energy: -0.433 local terms energy: -125.574957 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -386.194842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631365 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.012 local terms energy: -128.710681 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -386.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063764 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -116.339 Base-Backbone interact. energy: -1.165 local terms energy: -139.871506 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -366.836154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.901828 (E_RNA) where: Base-Base interactions energy: -252.084 where: short stacking energy: -113.216 Base-Backbone interact. energy: 0.170 local terms energy: -114.988600 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.066 (S_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: 210 Temperature: 1.200000 Total energy: -335.369330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.369330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.429619 (E_RNA) where: Base-Base interactions energy: -223.902 where: short stacking energy: -95.499 Base-Backbone interact. energy: -0.323 local terms energy: -111.204647 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -317.538617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.538617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808272 (E_RNA) where: Base-Base interactions energy: -212.487 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.083 local terms energy: -105.238349 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.270 (S_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: 210 Temperature: 1.300000 Total energy: -303.922502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.922502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.816525 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -95.577 Base-Backbone interact. energy: -2.155 local terms energy: -105.364748 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.894 (S_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: 210 Temperature: 1.350000 Total energy: -294.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.094191 (E_RNA) where: Base-Base interactions energy: -196.885 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.601 local terms energy: -97.608005 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.307 (S_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: 211 Temperature: 0.900000 Total energy: -401.312376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.312376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.382468 (E_RNA) where: Base-Base interactions energy: -267.345 where: short stacking energy: -126.243 Base-Backbone interact. energy: -1.149 local terms energy: -132.888573 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -391.986336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.986336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.120072 (E_RNA) where: Base-Base interactions energy: -264.097 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.739 local terms energy: -127.284705 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.134 (S_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: 211 Temperature: 1.000000 Total energy: -379.550618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.550618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.685456 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.046 local terms energy: -124.558970 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.135 (S_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: 211 Temperature: 1.050000 Total energy: -392.707156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.707156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.898888 (E_RNA) where: Base-Base interactions energy: -261.702 where: short stacking energy: -122.561 Base-Backbone interact. energy: -1.816 local terms energy: -129.381710 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -359.591853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609914 (E_RNA) where: Base-Base interactions energy: -250.806 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.112 local terms energy: -108.692148 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.018 (S_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: 211 Temperature: 1.150000 Total energy: -340.082213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.082213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764759 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.217 local terms energy: -99.175324 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.683 (S_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: 211 Temperature: 1.200000 Total energy: -332.550167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.550167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.661072 (E_RNA) where: Base-Base interactions energy: -229.734 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.156 local terms energy: -102.771015 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.111 (S_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: 211 Temperature: 1.250000 Total energy: -316.505618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.692759 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.563 local terms energy: -110.156053 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.187 (S_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: -292.743055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.131498 (E_RNA) where: Base-Base interactions energy: -193.691 where: short stacking energy: -90.390 Base-Backbone interact. energy: 1.138 local terms energy: -100.578167 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.388 (S_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: 211 Temperature: 1.350000 Total energy: -297.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229597 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.358 local terms energy: -98.114358 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.054 (S_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: 212 Temperature: 0.900000 Total energy: -407.781601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.781601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.930964 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.841 local terms energy: -131.882981 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -400.107390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.107390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119426 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.002 local terms energy: -132.373773 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.012 (S_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: 212 Temperature: 1.000000 Total energy: -392.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.227833 (E_RNA) where: Base-Base interactions energy: -263.788 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.002 local terms energy: -129.437013 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.409 (S_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: 212 Temperature: 1.050000 Total energy: -355.253475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.253475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421101 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.061 local terms energy: -118.023954 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -376.183473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.183473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256042 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -128.928 Base-Backbone interact. energy: -0.576 local terms energy: -117.981318 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.073 (S_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: 212 Temperature: 1.150000 Total energy: -344.582949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.871308 (E_RNA) where: Base-Base interactions energy: -234.804 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.193 local terms energy: -109.874439 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.288 (S_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: 212 Temperature: 1.200000 Total energy: -336.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.481999 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.362 local terms energy: -102.714804 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.171 (S_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: 212 Temperature: 1.250000 Total energy: -321.404537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.404537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.559503 (E_RNA) where: Base-Base interactions energy: -211.915 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.079 local terms energy: -109.565888 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.155 (S_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: 212 Temperature: 1.300000 Total energy: -307.378911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.378911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.870082 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.808 local terms energy: -106.679822 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.491 (S_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: 212 Temperature: 1.350000 Total energy: -282.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807778 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -81.938 Base-Backbone interact. energy: 0.786 local terms energy: -103.869796 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.516 (S_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: 213 Temperature: 0.900000 Total energy: -398.221928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.221928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.352231 (E_RNA) where: Base-Base interactions energy: -265.384 where: short stacking energy: -124.492 Base-Backbone interact. energy: -1.397 local terms energy: -131.570727 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -403.871026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.871026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.885813 (E_RNA) where: Base-Base interactions energy: -276.750 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.730 local terms energy: -126.405319 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.015 (S_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: 213 Temperature: 1.000000 Total energy: -367.798271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990062 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.517 local terms energy: -112.939492 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.192 (S_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: 213 Temperature: 1.050000 Total energy: -377.850626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.850626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.968964 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.000 local terms energy: -120.254130 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.118 (S_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: 213 Temperature: 1.100000 Total energy: -371.343205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.343205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421537 (E_RNA) where: Base-Base interactions energy: -254.331 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.336 local terms energy: -116.753982 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -360.693070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.693070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.746014 (E_RNA) where: Base-Base interactions energy: -243.476 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.663 local terms energy: -116.606841 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.053 (S_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: 213 Temperature: 1.200000 Total energy: -321.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.697753 (E_RNA) where: Base-Base interactions energy: -210.769 where: short stacking energy: -102.958 Base-Backbone interact. energy: -0.085 local terms energy: -110.843920 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.218 (S_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: 213 Temperature: 1.250000 Total energy: -308.151147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.399647 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.377 local terms energy: -108.493556 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 1.248 (S_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: 213 Temperature: 1.300000 Total energy: -280.786266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.786266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.826182 (E_RNA) where: Base-Base interactions energy: -179.943 where: short stacking energy: -78.221 Base-Backbone interact. energy: 0.077 local terms energy: -100.959586 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.040 (S_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: 213 Temperature: 1.350000 Total energy: -315.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.189705 (E_RNA) where: Base-Base interactions energy: -215.721 where: short stacking energy: -98.012 Base-Backbone interact. energy: -0.683 local terms energy: -99.785337 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -11.382 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 1.159 (S_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: 214 Temperature: 0.900000 Total energy: -411.686246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.686246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.691718 (E_RNA) where: Base-Base interactions energy: -278.949 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.027 local terms energy: -132.716208 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -396.273231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.382233 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.370 local terms energy: -133.919682 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.109 (S_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: 214 Temperature: 1.000000 Total energy: -400.890363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.890363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961131 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.003 local terms energy: -137.526867 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.071 (S_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: 214 Temperature: 1.050000 Total energy: -372.909467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.909467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.965319 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.047 local terms energy: -128.826627 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.056 (S_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: 214 Temperature: 1.100000 Total energy: -363.425413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.425413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292376 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.187 local terms energy: -120.321161 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.867 (S_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: 214 Temperature: 1.150000 Total energy: -374.424905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.424905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468544 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.442 local terms energy: -121.003694 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.044 (S_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: 214 Temperature: 1.200000 Total energy: -334.027483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.027483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136759 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.122 local terms energy: -101.821080 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.109 (S_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: 214 Temperature: 1.250000 Total energy: -310.884400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.051016 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.199 local terms energy: -101.273074 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.167 (S_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: 214 Temperature: 1.300000 Total energy: -297.923125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.923125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.135087 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.148 local terms energy: -103.666147 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.212 (S_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: 214 Temperature: 1.350000 Total energy: -285.199958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.625372 (E_RNA) where: Base-Base interactions energy: -193.996 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.058 local terms energy: -91.571773 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.425 (S_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: 215 Temperature: 0.900000 Total energy: -407.446189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.446189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.568447 (E_RNA) where: Base-Base interactions energy: -270.481 where: short stacking energy: -129.885 Base-Backbone interact. energy: -0.181 local terms energy: -136.906619 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -395.822716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.822716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982356 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -119.633 Base-Backbone interact. energy: 0.238 local terms energy: -135.021832 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.160 (S_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: 215 Temperature: 1.000000 Total energy: -396.405934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.405934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.509709 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.411 local terms energy: -134.361593 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.104 (S_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: 215 Temperature: 1.050000 Total energy: -373.083736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.114795 (E_RNA) where: Base-Base interactions energy: -253.792 where: short stacking energy: -120.166 Base-Backbone interact. energy: -2.467 local terms energy: -116.856177 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.031 (S_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: 215 Temperature: 1.100000 Total energy: -379.327404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.327404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.518768 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.001 local terms energy: -131.736979 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.191 (S_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: -337.820924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.820924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.089425 (E_RNA) where: Base-Base interactions energy: -234.178 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.063 local terms energy: -103.848379 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.269 (S_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: 215 Temperature: 1.200000 Total energy: -318.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.425058 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.734 local terms energy: -97.775717 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.049 (S_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: 215 Temperature: 1.250000 Total energy: -310.948840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.948840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314258 (E_RNA) where: Base-Base interactions energy: -201.232 where: short stacking energy: -97.331 Base-Backbone interact. energy: -1.923 local terms energy: -108.159441 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.365 (S_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: 215 Temperature: 1.300000 Total energy: -299.106761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.106761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.234392 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -93.651 Base-Backbone interact. energy: -0.277 local terms energy: -102.478469 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.128 (S_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: 215 Temperature: 1.350000 Total energy: -308.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.590274 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.044 local terms energy: -106.948301 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.280 (S_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: 216 Temperature: 0.900000 Total energy: -406.362761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.362761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.380181 (E_RNA) where: Base-Base interactions energy: -276.463 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.059 local terms energy: -129.857954 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -399.909872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.909872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.974667 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.088 local terms energy: -127.165475 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.065 (S_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: 216 Temperature: 1.000000 Total energy: -390.833187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.833187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.034557 (E_RNA) where: Base-Base interactions energy: -270.370 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.182 local terms energy: -120.482423 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.201 (S_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: 216 Temperature: 1.050000 Total energy: -364.850001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167117 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.268 local terms energy: -108.272437 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -379.043729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.043729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211171 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.101 local terms energy: -129.787411 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.167 (S_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: -343.802155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.802155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072343 (E_RNA) where: Base-Base interactions energy: -226.465 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.341 local terms energy: -117.267120 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.270 (S_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: 216 Temperature: 1.200000 Total energy: -334.294067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.294067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.702076 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.004 local terms energy: -104.811748 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.408 (S_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: 216 Temperature: 1.250000 Total energy: -333.318650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.318650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.610138 (E_RNA) where: Base-Base interactions energy: -215.949 where: short stacking energy: -101.264 Base-Backbone interact. energy: -0.347 local terms energy: -117.313693 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.291 (S_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: 216 Temperature: 1.300000 Total energy: -282.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.572496 (E_RNA) where: Base-Base interactions energy: -188.126 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.487 local terms energy: -93.959771 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.068 (S_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: 216 Temperature: 1.350000 Total energy: -292.876972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.268532 (E_RNA) where: Base-Base interactions energy: -191.432 where: short stacking energy: -87.925 Base-Backbone interact. energy: -0.436 local terms energy: -101.400262 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.392 (S_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: 217 Temperature: 0.900000 Total energy: -406.345368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.345368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454893 (E_RNA) where: Base-Base interactions energy: -276.691 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.159 local terms energy: -129.605400 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -395.713365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.759453 (E_RNA) where: Base-Base interactions energy: -272.627 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.001 local terms energy: -123.131408 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.046 (S_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: 217 Temperature: 1.000000 Total energy: -393.777388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.937980 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.600 local terms energy: -132.772908 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.161 (S_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: 217 Temperature: 1.050000 Total energy: -384.284659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.284659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.331512 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -117.125 Base-Backbone interact. energy: -2.275 local terms energy: -125.601621 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -344.553303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929135 (E_RNA) where: Base-Base interactions energy: -225.111 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.220 local terms energy: -119.598250 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.376 (S_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: 217 Temperature: 1.150000 Total energy: -353.697813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.869728 (E_RNA) where: Base-Base interactions energy: -237.461 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.037 local terms energy: -116.371874 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.172 (S_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: -328.020500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.020500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339885 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -100.249 Base-Backbone interact. energy: 0.917 local terms energy: -116.555399 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.319 (S_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: 217 Temperature: 1.250000 Total energy: -305.499891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.499891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.686946 (E_RNA) where: Base-Base interactions energy: -202.732 where: short stacking energy: -97.971 Base-Backbone interact. energy: 0.387 local terms energy: -103.342059 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.187 (S_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: 217 Temperature: 1.300000 Total energy: -298.061177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.061177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297790 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -97.853 Base-Backbone interact. energy: 1.215 local terms energy: -92.806152 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.237 (S_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: 217 Temperature: 1.350000 Total energy: -291.549219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.549219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.684975 (E_RNA) where: Base-Base interactions energy: -197.732 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.235 local terms energy: -93.718625 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -395.211196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.211196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.300328 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.942 local terms energy: -131.558173 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -385.849918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.332479 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.090 local terms energy: -125.658323 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.483 (S_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: 218 Temperature: 1.000000 Total energy: -402.987527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.987527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.989921 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -130.144 Base-Backbone interact. energy: -0.944 local terms energy: -132.258306 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -376.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086225 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -118.889 Base-Backbone interact. energy: 0.635 local terms energy: -130.619705 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -386.895188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.979632 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.126 local terms energy: -119.598611 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -323.904461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.904461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.946965 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -101.961 Base-Backbone interact. energy: -0.069 local terms energy: -116.297614 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.043 (S_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: 218 Temperature: 1.200000 Total energy: -314.330288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.588753 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.302 local terms energy: -99.172508 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.258 (S_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: 218 Temperature: 1.250000 Total energy: -331.811048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.531855 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -98.894 Base-Backbone interact. energy: -0.273 local terms energy: -99.218872 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.721 (S_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: 218 Temperature: 1.300000 Total energy: -317.534734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.534734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.676882 (E_RNA) where: Base-Base interactions energy: -214.435 where: short stacking energy: -101.719 Base-Backbone interact. energy: -0.197 local terms energy: -103.044797 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.142 (S_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: 218 Temperature: 1.350000 Total energy: -281.091394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.091394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.335886 (E_RNA) where: Base-Base interactions energy: -208.427 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.307 local terms energy: -72.601885 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -407.026543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.026543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.058161 (E_RNA) where: Base-Base interactions energy: -275.834 where: short stacking energy: -122.516 Base-Backbone interact. energy: 0.638 local terms energy: -131.862644 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.032 (S_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: 219 Temperature: 0.950000 Total energy: -397.093821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.093821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.241057 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.248 local terms energy: -124.151235 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -381.213622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239796 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.280 local terms energy: -128.551625 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -386.638199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.638199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.935905 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.103 local terms energy: -123.499044 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -376.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.213868 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.446 local terms energy: -123.406648 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -344.484685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.484685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.498875 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.019 local terms energy: -104.470219 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.014 (S_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: 219 Temperature: 1.200000 Total energy: -308.444215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.461179 (E_RNA) where: Base-Base interactions energy: -202.936 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.073 local terms energy: -105.452293 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.017 (S_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: 219 Temperature: 1.250000 Total energy: -336.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.425278 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.070 local terms energy: -107.131778 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.708 (S_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: -290.379529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.379529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.429164 (E_RNA) where: Base-Base interactions energy: -181.165 where: short stacking energy: -81.573 Base-Backbone interact. energy: -0.280 local terms energy: -108.984984 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.050 (S_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: 219 Temperature: 1.350000 Total energy: -272.818097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.818097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.109594 (E_RNA) where: Base-Base interactions energy: -185.624 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.104 local terms energy: -87.382053 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -407.394609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.394609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455400 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.239 local terms energy: -139.149732 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.061 (S_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: 220 Temperature: 0.950000 Total energy: -404.334032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.334032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608525 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -128.995 Base-Backbone interact. energy: -0.011 local terms energy: -135.885027 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.274 (S_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: 220 Temperature: 1.000000 Total energy: -376.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629004 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.477 local terms energy: -116.460065 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.036 (S_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: 220 Temperature: 1.050000 Total energy: -386.585835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.629939 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.111 local terms energy: -127.500308 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -356.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.443692 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.004 local terms energy: -120.872397 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.394 (S_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: 220 Temperature: 1.150000 Total energy: -339.073330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.266791 (E_RNA) where: Base-Base interactions energy: -223.968 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.758 local terms energy: -114.540886 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.193 (S_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: -324.141951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.141951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.173320 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.324 local terms energy: -110.901171 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.031 (S_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: 220 Temperature: 1.250000 Total energy: -319.971675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.091293 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -91.747 Base-Backbone interact. energy: 1.133 local terms energy: -105.218824 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.120 (S_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: -266.908816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.908816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.371007 (E_RNA) where: Base-Base interactions energy: -179.648 where: short stacking energy: -91.134 Base-Backbone interact. energy: -0.150 local terms energy: -89.572646 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 2.462 (S_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: 220 Temperature: 1.350000 Total energy: -257.942481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.942481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605022 (E_RNA) where: Base-Base interactions energy: -172.686 where: short stacking energy: -90.218 Base-Backbone interact. energy: -0.213 local terms energy: -88.706027 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -416.120221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.120221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140321 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -134.513 Base-Backbone interact. energy: -1.317 local terms energy: -139.443287 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.020 (S_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: 221 Temperature: 0.950000 Total energy: -399.688190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.688190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.810558 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.586 local terms energy: -130.183216 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -400.485395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.485395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.498999 (E_RNA) where: Base-Base interactions energy: -273.671 where: short stacking energy: -132.512 Base-Backbone interact. energy: -0.702 local terms energy: -126.126256 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.014 (S_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: 221 Temperature: 1.050000 Total energy: -353.481512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.579488 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -110.060 Base-Backbone interact. energy: -0.437 local terms energy: -118.991148 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.098 (S_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: 221 Temperature: 1.100000 Total energy: -371.713986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745370 (E_RNA) where: Base-Base interactions energy: -255.210 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.779 local terms energy: -115.756748 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.031 (S_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: 221 Temperature: 1.150000 Total energy: -329.232854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530296 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -104.682 Base-Backbone interact. energy: -0.267 local terms energy: -122.182897 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -349.510961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854006 (E_RNA) where: Base-Base interactions energy: -236.833 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.199 local terms energy: -112.821971 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.343 (S_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: 221 Temperature: 1.250000 Total energy: -326.027175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.027175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.410091 (E_RNA) where: Base-Base interactions energy: -214.574 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.278 local terms energy: -111.558384 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.383 (S_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: 221 Temperature: 1.300000 Total energy: -302.362742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.362742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.362742 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -77.933 Base-Backbone interact. energy: -0.903 local terms energy: -104.123318 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -257.414588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.414588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.285471 (E_RNA) where: Base-Base interactions energy: -171.984 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.266 local terms energy: -87.034944 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 1.871 (S_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: 222 Temperature: 0.900000 Total energy: -406.818710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.885953 (E_RNA) where: Base-Base interactions energy: -276.655 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.157 local terms energy: -130.073959 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -407.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.055594 (E_RNA) where: Base-Base interactions energy: -281.095 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.876 local terms energy: -125.084184 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.026 (S_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: 222 Temperature: 1.000000 Total energy: -379.046343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.046343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.454411 (E_RNA) where: Base-Base interactions energy: -249.766 where: short stacking energy: -119.754 Base-Backbone interact. energy: -1.496 local terms energy: -128.192440 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.408 (S_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: 222 Temperature: 1.050000 Total energy: -384.649963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.649963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754186 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.581 local terms energy: -126.374306 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.104 (S_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: 222 Temperature: 1.100000 Total energy: -341.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110007 (E_RNA) where: Base-Base interactions energy: -224.628 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.455 local terms energy: -117.026436 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.447 (S_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: 222 Temperature: 1.150000 Total energy: -344.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502395 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.086 local terms energy: -114.324624 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 1.149 (S_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: 222 Temperature: 1.200000 Total energy: -363.722685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.722685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722685 (E_RNA) where: Base-Base interactions energy: -245.884 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.005 local terms energy: -117.832718 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -305.557167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.557167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.849716 (E_RNA) where: Base-Base interactions energy: -207.719 where: short stacking energy: -97.462 Base-Backbone interact. energy: 0.219 local terms energy: -98.349532 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.293 (S_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: 222 Temperature: 1.300000 Total energy: -301.436272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.436272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.746749 (E_RNA) where: Base-Base interactions energy: -201.321 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.834 local terms energy: -99.591214 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.310 (S_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: 222 Temperature: 1.350000 Total energy: -253.348159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.348159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.854757 (E_RNA) where: Base-Base interactions energy: -169.083 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.767 local terms energy: -85.004038 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 1.507 (S_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: 223 Temperature: 0.900000 Total energy: -408.581389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.581389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.582839 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.371 local terms energy: -140.842267 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.001 (S_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: 223 Temperature: 0.950000 Total energy: -393.918859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.918859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018835 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -117.780 Base-Backbone interact. energy: 0.058 local terms energy: -129.747252 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.100 (S_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: 223 Temperature: 1.000000 Total energy: -411.657489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.657489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.676702 (E_RNA) where: Base-Base interactions energy: -277.300 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.164 local terms energy: -134.213116 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.019 (S_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: 223 Temperature: 1.050000 Total energy: -357.995565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.073669 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.308 local terms energy: -121.356173 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -349.760459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.760459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.144914 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.297 local terms energy: -119.411733 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.384 (S_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: -353.053949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.053949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180885 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.670 local terms energy: -113.472764 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.127 (S_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: 223 Temperature: 1.200000 Total energy: -343.092223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.092223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.436683 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.286 local terms energy: -95.927673 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.344 (S_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: 223 Temperature: 1.250000 Total energy: -312.322663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.322663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.500852 (E_RNA) where: Base-Base interactions energy: -202.904 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.499 local terms energy: -109.097233 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.178 (S_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: 223 Temperature: 1.300000 Total energy: -325.789837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.533161 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.353 local terms energy: -113.941604 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.743 (S_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: 223 Temperature: 1.350000 Total energy: -267.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.021007 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.762 local terms energy: -85.464200 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 6.686 (S_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: 224 Temperature: 0.900000 Total energy: -411.587080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.587080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699468 (E_RNA) where: Base-Base interactions energy: -277.035 where: short stacking energy: -127.898 Base-Backbone interact. energy: -1.085 local terms energy: -133.579931 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.112 (S_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: 224 Temperature: 0.950000 Total energy: -393.637676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.637676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637676 (E_RNA) where: Base-Base interactions energy: -269.862 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.106 local terms energy: -123.669378 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -379.784181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.784181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880051 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -115.084 Base-Backbone interact. energy: -0.191 local terms energy: -126.191126 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.096 (S_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: 224 Temperature: 1.050000 Total energy: -394.228959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367891 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -136.381 Base-Backbone interact. energy: -1.210 local terms energy: -127.742389 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.139 (S_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: 224 Temperature: 1.100000 Total energy: -367.441934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623325 (E_RNA) where: Base-Base interactions energy: -245.525 where: short stacking energy: -115.896 Base-Backbone interact. energy: -1.147 local terms energy: -120.951238 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -321.174646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.174646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.236115 (E_RNA) where: Base-Base interactions energy: -226.318 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.080 local terms energy: -94.838226 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.061 (S_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: 224 Temperature: 1.200000 Total energy: -320.901810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.901810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.913599 (E_RNA) where: Base-Base interactions energy: -217.925 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.261 local terms energy: -102.727466 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.012 (S_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: 224 Temperature: 1.250000 Total energy: -311.530035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.891530 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.001 local terms energy: -102.646428 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.361 (S_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: 224 Temperature: 1.300000 Total energy: -312.213768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.252882 (E_RNA) where: Base-Base interactions energy: -202.860 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.013 local terms energy: -109.379920 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.039 (S_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: 224 Temperature: 1.350000 Total energy: -260.850597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.850597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.391583 (E_RNA) where: Base-Base interactions energy: -181.751 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.428 local terms energy: -80.212681 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 1.541 (S_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: 225 Temperature: 0.900000 Total energy: -399.879477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.106842 (E_RNA) where: Base-Base interactions energy: -264.613 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.581 local terms energy: -134.912693 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.227 (S_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: 225 Temperature: 0.950000 Total energy: -405.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.541905 (E_RNA) where: Base-Base interactions energy: -274.349 where: short stacking energy: -133.384 Base-Backbone interact. energy: -0.586 local terms energy: -130.606431 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -384.301917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.301917 (E_RNA) where: Base-Base interactions energy: -256.100 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.225 local terms energy: -127.977649 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -382.911280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145572 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.609 local terms energy: -119.312244 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.234 (S_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: 225 Temperature: 1.100000 Total energy: -368.406045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.600429 (E_RNA) where: Base-Base interactions energy: -241.226 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.261 local terms energy: -127.113264 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.194 (S_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: 225 Temperature: 1.150000 Total energy: -318.941032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.941032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012441 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -106.455 Base-Backbone interact. energy: 1.988 local terms energy: -107.731718 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.071 (S_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: 225 Temperature: 1.200000 Total energy: -312.332697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.332697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.486157 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.260 local terms energy: -94.474470 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -285.218262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.076292 (E_RNA) where: Base-Base interactions energy: -185.378 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.294 local terms energy: -101.403703 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 1.858 (S_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: 225 Temperature: 1.300000 Total energy: -297.681028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.079697 (E_RNA) where: Base-Base interactions energy: -201.032 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.336 local terms energy: -96.711086 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.399 (S_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: 225 Temperature: 1.350000 Total energy: -255.816018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.816018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.738719 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.459 local terms energy: -92.386994 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.923 (S_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: 226 Temperature: 0.900000 Total energy: -401.677509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.677509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.908565 (E_RNA) where: Base-Base interactions energy: -279.799 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.342 local terms energy: -121.766694 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.231 (S_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: 226 Temperature: 0.950000 Total energy: -401.497599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.497599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.700399 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -125.677 Base-Backbone interact. energy: -2.336 local terms energy: -133.287824 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -367.983910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.983910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.707960 (E_RNA) where: Base-Base interactions energy: -251.806 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.094 local terms energy: -116.807627 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -357.726203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.726203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.814304 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.466 local terms energy: -122.996792 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.088 (S_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: 226 Temperature: 1.100000 Total energy: -332.335218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.335218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714731 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -107.786 Base-Backbone interact. energy: -0.403 local terms energy: -106.593923 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.380 (S_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: 226 Temperature: 1.150000 Total energy: -329.814424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.814424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.948921 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.587 local terms energy: -102.064980 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -329.374953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.374953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.579885 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.376 local terms energy: -107.653510 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.205 (S_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: 226 Temperature: 1.250000 Total energy: -308.685962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.788451 (E_RNA) where: Base-Base interactions energy: -207.611 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.385 local terms energy: -100.792200 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.102 (S_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: 226 Temperature: 1.300000 Total energy: -312.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037332 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -91.412 Base-Backbone interact. energy: 0.052 local terms energy: -109.306824 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.115 (S_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: 226 Temperature: 1.350000 Total energy: -241.296804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.849756 (E_RNA) where: Base-Base interactions energy: -159.139 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.862 local terms energy: -81.848800 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.553 (S_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: 227 Temperature: 0.900000 Total energy: -406.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.215317 (E_RNA) where: Base-Base interactions energy: -271.567 where: short stacking energy: -127.922 Base-Backbone interact. energy: -2.218 local terms energy: -132.430047 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.035 (S_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: -388.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421075 (E_RNA) where: Base-Base interactions energy: -266.854 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.358 local terms energy: -121.209426 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. 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: -368.202119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.202119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.240217 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.520 local terms energy: -122.684663 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -371.313940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.313940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.857400 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.735 local terms energy: -132.827937 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.543 (S_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: 227 Temperature: 1.100000 Total energy: -362.354179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.354179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.433657 (E_RNA) where: Base-Base interactions energy: -238.583 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.005 local terms energy: -123.845643 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -337.133123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.133123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.181861 (E_RNA) where: Base-Base interactions energy: -234.334 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.250 local terms energy: -102.597779 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.049 (S_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: 227 Temperature: 1.200000 Total energy: -359.005839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.005839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.100307 (E_RNA) where: Base-Base interactions energy: -236.867 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.915 local terms energy: -121.318172 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.094 (S_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: 227 Temperature: 1.250000 Total energy: -325.732071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.732071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.933515 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.235 local terms energy: -97.616691 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.201 (S_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: 227 Temperature: 1.300000 Total energy: -301.629613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.629613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.957044 (E_RNA) where: Base-Base interactions energy: -199.873 where: short stacking energy: -91.396 Base-Backbone interact. energy: -1.008 local terms energy: -101.076437 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.327 (S_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: 227 Temperature: 1.350000 Total energy: -268.973507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.973507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.135875 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.411 local terms energy: -83.616538 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -407.243754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.243754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325675 (E_RNA) where: Base-Base interactions energy: -276.775 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.917 local terms energy: -129.634250 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -398.931829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.968465 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.502 local terms energy: -125.493207 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.037 (S_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: 228 Temperature: 1.000000 Total energy: -378.071207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.342504 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -127.575 Base-Backbone interact. energy: 3.553 local terms energy: -114.868720 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.271 (S_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: 228 Temperature: 1.050000 Total energy: -379.160728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181265 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -127.540 Base-Backbone interact. energy: -0.628 local terms energy: -126.304706 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -348.273721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.273721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.453314 (E_RNA) where: Base-Base interactions energy: -231.253 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.368 local terms energy: -116.832776 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.180 (S_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: 228 Temperature: 1.150000 Total energy: -359.286505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.286505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.407274 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.925 local terms energy: -117.629025 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.121 (S_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: 228 Temperature: 1.200000 Total energy: -334.360391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.360391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439282 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -113.836 Base-Backbone interact. energy: -1.281 local terms energy: -108.260804 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 0.079 (S_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: 228 Temperature: 1.250000 Total energy: -306.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367593 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -86.562 Base-Backbone interact. energy: -0.385 local terms energy: -105.871701 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -297.582306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006351 (E_RNA) where: Base-Base interactions energy: -186.918 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.469 local terms energy: -110.619713 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.424 (S_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: 228 Temperature: 1.350000 Total energy: -293.285773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.285773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.608610 (E_RNA) where: Base-Base interactions energy: -193.535 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.275 local terms energy: -99.798513 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -401.926830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.926830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970648 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.865 local terms energy: -130.438868 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.044 (S_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: 229 Temperature: 0.950000 Total energy: -397.701243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.767479 (E_RNA) where: Base-Base interactions energy: -263.274 where: short stacking energy: -127.010 Base-Backbone interact. energy: -1.809 local terms energy: -132.684481 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -391.164512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.202159 (E_RNA) where: Base-Base interactions energy: -262.355 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.081 local terms energy: -128.766371 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.038 (S_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: 229 Temperature: 1.050000 Total energy: -370.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622393 (E_RNA) where: Base-Base interactions energy: -252.125 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.117 local terms energy: -118.380562 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.103 (S_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: 229 Temperature: 1.100000 Total energy: -346.268026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.268026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.352922 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.898 local terms energy: -111.696721 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.085 (S_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: 229 Temperature: 1.150000 Total energy: -370.033710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.207498 (E_RNA) where: Base-Base interactions energy: -247.726 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.027 local terms energy: -122.455260 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.174 (S_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: -325.431520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.431520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.504882 (E_RNA) where: Base-Base interactions energy: -217.878 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.511 local terms energy: -107.115521 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.073 (S_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: -291.047542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.047542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.366844 (E_RNA) where: Base-Base interactions energy: -193.572 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.664 local terms energy: -97.130749 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -311.732234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.732234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.373822 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.171 local terms energy: -108.764144 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.642 (S_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: 229 Temperature: 1.350000 Total energy: -270.693898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.693898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.943562 (E_RNA) where: Base-Base interactions energy: -184.029 where: short stacking energy: -78.467 Base-Backbone interact. energy: -0.785 local terms energy: -86.129205 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.250 (S_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: 230 Temperature: 0.900000 Total energy: -406.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680335 (E_RNA) where: Base-Base interactions energy: -280.101 where: short stacking energy: -146.534 Base-Backbone interact. energy: -1.569 local terms energy: -125.009755 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.062 (S_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: 230 Temperature: 0.950000 Total energy: -394.806100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.033548 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.660 local terms energy: -132.227453 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.227 (S_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: 230 Temperature: 1.000000 Total energy: -398.952769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.952769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093063 (E_RNA) where: Base-Base interactions energy: -272.492 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.122 local terms energy: -126.479800 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.140 (S_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: 230 Temperature: 1.050000 Total energy: -382.842233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.842233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.861138 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.279 local terms energy: -120.802980 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.019 (S_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: -360.667195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.667195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.812972 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -115.813 Base-Backbone interact. energy: -0.004 local terms energy: -119.235964 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.146 (S_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: 230 Temperature: 1.150000 Total energy: -356.823321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.823321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968525 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.310 local terms energy: -112.349340 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.145 (S_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: -316.069987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.069987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.878690 (E_RNA) where: Base-Base interactions energy: -205.588 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.241 local terms energy: -111.049752 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.809 (S_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: -288.947327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.947327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.133005 (E_RNA) where: Base-Base interactions energy: -190.137 where: short stacking energy: -87.152 Base-Backbone interact. energy: -2.169 local terms energy: -96.826785 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.186 (S_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: 230 Temperature: 1.300000 Total energy: -321.031814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.031814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181978 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.018 local terms energy: -107.647514 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.150 (S_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: 230 Temperature: 1.350000 Total energy: -312.107475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.107475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.343429 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.330 local terms energy: -117.357264 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.236 (S_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: 231 Temperature: 0.900000 Total energy: -408.966784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.085018 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.852 local terms energy: -137.210950 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.118 (S_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: 231 Temperature: 0.950000 Total energy: -401.421022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.421022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.626450 (E_RNA) where: Base-Base interactions energy: -271.353 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.059 local terms energy: -129.214385 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.205 (S_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: 231 Temperature: 1.000000 Total energy: -394.004265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.004265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.026490 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.889 local terms energy: -121.850350 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.022 (S_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: 231 Temperature: 1.050000 Total energy: -397.593762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705743 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.297 local terms energy: -132.340007 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.112 (S_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: -362.855524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.855524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.868688 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.140 local terms energy: -114.604165 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -355.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.980992 (E_RNA) where: Base-Base interactions energy: -230.317 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.151 local terms energy: -125.513310 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.073 (S_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: 231 Temperature: 1.200000 Total energy: -339.477468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.530421 (E_RNA) where: Base-Base interactions energy: -232.015 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.012 local terms energy: -107.503030 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -299.927886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421945 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -93.722 Base-Backbone interact. energy: -1.123 local terms energy: -93.527436 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -289.923999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183349 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -86.924 Base-Backbone interact. energy: -0.810 local terms energy: -95.654886 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.259 (S_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: 231 Temperature: 1.350000 Total energy: -296.141790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.141790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.165121 (E_RNA) where: Base-Base interactions energy: -198.657 where: short stacking energy: -92.064 Base-Backbone interact. energy: 1.415 local terms energy: -98.922283 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.023 (S_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: 232 Temperature: 0.900000 Total energy: -404.513352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.513352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.709996 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.634 local terms energy: -126.707347 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.197 (S_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: 232 Temperature: 0.950000 Total energy: -400.028368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.028368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048286 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.000 local terms energy: -132.023835 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -394.075101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.226091 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.120 local terms energy: -129.834058 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.151 (S_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: 232 Temperature: 1.050000 Total energy: -369.918789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.432963 (E_RNA) where: Base-Base interactions energy: -247.320 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.424 local terms energy: -122.688818 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.514 (S_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: 232 Temperature: 1.100000 Total energy: -363.677528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.677528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.687061 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -110.090 Base-Backbone interact. energy: 0.579 local terms energy: -107.632641 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.010 (S_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: 232 Temperature: 1.150000 Total energy: -321.217413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.322284 (E_RNA) where: Base-Base interactions energy: -207.332 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.222 local terms energy: -113.768834 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.105 (S_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: 232 Temperature: 1.200000 Total energy: -309.486765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.486765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153930 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.376 local terms energy: -102.342037 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -295.470406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.470406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850536 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.053 local terms energy: -93.315202 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.380 (S_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: 232 Temperature: 1.300000 Total energy: -300.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.951888 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -88.169 Base-Backbone interact. energy: 0.176 local terms energy: -104.440979 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -254.757674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.757674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.627392 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.352 local terms energy: -90.236786 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 4.870 (S_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: 233 Temperature: 0.900000 Total energy: -409.657681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.657681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.855606 (E_RNA) where: Base-Base interactions energy: -277.607 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.019 local terms energy: -132.229422 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.198 (S_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: 233 Temperature: 0.950000 Total energy: -401.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.394066 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.272 local terms energy: -135.806295 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.205 (S_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: -367.559856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.559856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.691488 (E_RNA) where: Base-Base interactions energy: -244.314 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.047 local terms energy: -123.329828 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.132 (S_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: 233 Temperature: 1.050000 Total energy: -380.555695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.555695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590901 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.466 local terms energy: -125.522403 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -339.276756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.276756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.607857 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -102.821 Base-Backbone interact. energy: -0.019 local terms energy: -118.475065 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.331 (S_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: 233 Temperature: 1.150000 Total energy: -309.537588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.537588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.555093 (E_RNA) where: Base-Base interactions energy: -213.440 where: short stacking energy: -93.274 Base-Backbone interact. energy: -1.243 local terms energy: -94.872178 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.018 (S_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: 233 Temperature: 1.200000 Total energy: -326.063681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.063681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261099 (E_RNA) where: Base-Base interactions energy: -217.562 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.341 local terms energy: -108.358219 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.197 (S_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: 233 Temperature: 1.250000 Total energy: -329.057221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.057221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.654611 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -110.612 Base-Backbone interact. energy: -0.125 local terms energy: -93.510059 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.597 (S_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: 233 Temperature: 1.300000 Total energy: -299.115877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.518407 (E_RNA) where: Base-Base interactions energy: -195.219 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.140 local terms energy: -104.159131 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.403 (S_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: 233 Temperature: 1.350000 Total energy: -281.528723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.528723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.012335 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -90.182 Base-Backbone interact. energy: 0.213 local terms energy: -99.997970 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 3.484 (S_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: 234 Temperature: 0.900000 Total energy: -412.277133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.277133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.292328 (E_RNA) where: Base-Base interactions energy: -273.310 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.289 local terms energy: -138.693247 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.015 (S_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: 234 Temperature: 0.950000 Total energy: -398.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677624 (E_RNA) where: Base-Base interactions energy: -273.483 where: short stacking energy: -133.132 Base-Backbone interact. energy: -0.291 local terms energy: -124.904066 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.090 (S_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: 234 Temperature: 1.000000 Total energy: -386.866788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.866788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055253 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.662 local terms energy: -124.642071 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.188 (S_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: -388.827031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.827031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.924456 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.538 local terms energy: -126.064209 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.097 (S_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: 234 Temperature: 1.100000 Total energy: -331.366823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.366823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.381987 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.210 local terms energy: -110.431803 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.015 (S_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: 234 Temperature: 1.150000 Total energy: -312.100795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.100795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257007 (E_RNA) where: Base-Base interactions energy: -205.060 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.141 local terms energy: -107.056056 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.156 (S_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: 234 Temperature: 1.200000 Total energy: -339.807925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022434 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.012 local terms energy: -120.058457 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -333.877620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.877620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.242156 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.454 local terms energy: -116.196704 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -294.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.841000 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -91.800 Base-Backbone interact. energy: -0.280 local terms energy: -95.420886 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.004 (S_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: 234 Temperature: 1.350000 Total energy: -273.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828842 (E_RNA) where: Base-Base interactions energy: -187.753 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.603 local terms energy: -85.472445 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.136 (S_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: 235 Temperature: 0.900000 Total energy: -413.364082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.364082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.402228 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.121 local terms energy: -134.750661 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.038 (S_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: 235 Temperature: 0.950000 Total energy: -395.799914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.799914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.909276 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.100 local terms energy: -127.392012 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.109 (S_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: 235 Temperature: 1.000000 Total energy: -397.446545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.446545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.472581 (E_RNA) where: Base-Base interactions energy: -267.399 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.641 local terms energy: -129.432753 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.026 (S_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: -389.576088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.576088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.670162 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -123.001 Base-Backbone interact. energy: -0.633 local terms energy: -125.684939 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.094 (S_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: 235 Temperature: 1.100000 Total energy: -328.542213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.542213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.907230 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.124 local terms energy: -108.372013 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.365 (S_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: 235 Temperature: 1.150000 Total energy: -351.519693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.519693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.759982 (E_RNA) where: Base-Base interactions energy: -238.050 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.009 local terms energy: -113.700274 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.240 (S_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: 235 Temperature: 1.200000 Total energy: -319.747252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.747252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.988998 (E_RNA) where: Base-Base interactions energy: -216.742 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.124 local terms energy: -103.122916 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -334.665102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.665102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682104 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.008 local terms energy: -110.374501 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -296.318094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.318094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.798233 (E_RNA) where: Base-Base interactions energy: -201.837 where: short stacking energy: -88.548 Base-Backbone interact. energy: -0.181 local terms energy: -94.780868 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.480 (S_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: 235 Temperature: 1.350000 Total energy: -273.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.010975 (E_RNA) where: Base-Base interactions energy: -176.077 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.963 local terms energy: -96.971021 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -409.622562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.622562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622562 (E_RNA) where: Base-Base interactions energy: -275.802 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.074 local terms energy: -133.746624 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -403.372092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.372092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.378747 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.767 local terms energy: -129.206156 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.007 (S_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: 236 Temperature: 1.000000 Total energy: -393.057565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.057565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.735292 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -122.273 Base-Backbone interact. energy: -1.080 local terms energy: -137.930481 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.678 (S_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: 236 Temperature: 1.050000 Total energy: -379.652409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.652409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676336 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -118.677 Base-Backbone interact. energy: -1.030 local terms energy: -126.820886 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.024 (S_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: 236 Temperature: 1.100000 Total energy: -368.686536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.686536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167599 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.286 local terms energy: -116.319907 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.481 (S_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: 236 Temperature: 1.150000 Total energy: -317.455382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.455382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.587248 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.661 local terms energy: -115.489233 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.132 (S_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: 236 Temperature: 1.200000 Total energy: -347.724787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.724787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.373826 (E_RNA) where: Base-Base interactions energy: -242.074 where: short stacking energy: -121.739 Base-Backbone interact. energy: -0.165 local terms energy: -106.135059 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -317.246373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.462686 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -98.944 Base-Backbone interact. energy: -1.568 local terms energy: -104.412349 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.216 (S_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: 236 Temperature: 1.300000 Total energy: -309.958783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.958783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.050327 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.327 local terms energy: -113.281810 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.092 (S_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: 236 Temperature: 1.350000 Total energy: -279.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.325436 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -82.830 Base-Backbone interact. energy: 1.710 local terms energy: -92.175396 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -402.800598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.800598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.804056 (E_RNA) where: Base-Base interactions energy: -269.464 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.341 local terms energy: -132.999392 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.003 (S_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: -406.656874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.656874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.689201 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.403 local terms energy: -126.840051 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.032 (S_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: 237 Temperature: 1.000000 Total energy: -392.996675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.996675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089515 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.863 local terms energy: -127.646078 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -365.255518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468533 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.531 local terms energy: -118.107441 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.213 (S_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: 237 Temperature: 1.100000 Total energy: -385.849335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103388 (E_RNA) where: Base-Base interactions energy: -258.089 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.083 local terms energy: -127.931396 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.254 (S_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: 237 Temperature: 1.150000 Total energy: -343.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.542283 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.192 local terms energy: -108.611717 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.308 (S_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: 237 Temperature: 1.200000 Total energy: -314.857247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.033743 (E_RNA) where: Base-Base interactions energy: -207.505 where: short stacking energy: -91.493 Base-Backbone interact. energy: -1.541 local terms energy: -105.987508 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -306.805300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.835659 (E_RNA) where: Base-Base interactions energy: -207.729 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.230 local terms energy: -98.876719 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.030 (S_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: 237 Temperature: 1.300000 Total energy: -306.675877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.675877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.811642 (E_RNA) where: Base-Base interactions energy: -191.945 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.676 local terms energy: -114.190161 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -275.453551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137851 (E_RNA) where: Base-Base interactions energy: -172.325 where: short stacking energy: -81.133 Base-Backbone interact. energy: -1.120 local terms energy: -102.692314 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.684 (S_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: 238 Temperature: 0.900000 Total energy: -412.755531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.755531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.833116 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -133.474 Base-Backbone interact. energy: -0.251 local terms energy: -133.860415 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.078 (S_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: 238 Temperature: 0.950000 Total energy: -403.510564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.510564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.534827 (E_RNA) where: Base-Base interactions energy: -274.733 where: short stacking energy: -130.540 Base-Backbone interact. energy: -0.060 local terms energy: -128.742318 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.024 (S_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: 238 Temperature: 1.000000 Total energy: -395.220474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.255857 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -135.638 Base-Backbone interact. energy: -0.993 local terms energy: -130.488866 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.035 (S_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: 238 Temperature: 1.050000 Total energy: -363.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.286705 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -111.112 Base-Backbone interact. energy: 2.045 local terms energy: -115.703431 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.199 (S_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: 238 Temperature: 1.100000 Total energy: -386.258172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.258172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342724 (E_RNA) where: Base-Base interactions energy: -261.261 where: short stacking energy: -132.654 Base-Backbone interact. energy: -1.209 local terms energy: -123.872547 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.085 (S_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: 238 Temperature: 1.150000 Total energy: -331.971655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.971655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.099503 (E_RNA) where: Base-Base interactions energy: -217.863 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.012 local terms energy: -114.223693 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.128 (S_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: -337.130926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.340549 (E_RNA) where: Base-Base interactions energy: -228.191 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.618 local terms energy: -108.530901 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.210 (S_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: 238 Temperature: 1.250000 Total energy: -308.597589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.597589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.648644 (E_RNA) where: Base-Base interactions energy: -202.503 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.502 local terms energy: -105.643625 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -292.503798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.503798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.589381 (E_RNA) where: Base-Base interactions energy: -182.883 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.643 local terms energy: -109.062601 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.086 (S_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: 238 Temperature: 1.350000 Total energy: -251.793072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.793072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.742410 (E_RNA) where: Base-Base interactions energy: -167.889 where: short stacking energy: -77.616 Base-Backbone interact. energy: -0.390 local terms energy: -88.462747 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 4.949 (S_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: 239 Temperature: 0.900000 Total energy: -412.073712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.073712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.152296 (E_RNA) where: Base-Base interactions energy: -285.745 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.002 local terms energy: -126.405713 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.079 (S_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: 239 Temperature: 0.950000 Total energy: -404.762113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.762113 (E_RNA) where: Base-Base interactions energy: -279.482 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.541 local terms energy: -124.738976 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -397.056349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078717 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.021 local terms energy: -128.513700 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.022 (S_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: 239 Temperature: 1.050000 Total energy: -373.402222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.405108 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -120.409 Base-Backbone interact. energy: 0.299 local terms energy: -127.204259 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.003 (S_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: -370.852125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.975765 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.641 local terms energy: -117.203514 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.124 (S_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: 239 Temperature: 1.150000 Total energy: -363.070584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.538519 (E_RNA) where: Base-Base interactions energy: -241.356 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.086 local terms energy: -122.096160 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.468 (S_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: 239 Temperature: 1.200000 Total energy: -339.874500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.459434 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -110.522 Base-Backbone interact. energy: -0.651 local terms energy: -100.331948 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -298.618711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.850785 (E_RNA) where: Base-Base interactions energy: -194.815 where: short stacking energy: -91.451 Base-Backbone interact. energy: -0.710 local terms energy: -103.326300 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -21.005 Dist. restrs. and SS energy: 0.232 (S_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: 239 Temperature: 1.300000 Total energy: -307.089289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.089289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253995 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.394 local terms energy: -90.148514 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.165 (S_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: 239 Temperature: 1.350000 Total energy: -242.371580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.537762 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.983 local terms energy: -96.432244 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 5.166 (S_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: 240 Temperature: 0.900000 Total energy: -414.584397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.584397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.662295 (E_RNA) where: Base-Base interactions energy: -277.467 where: short stacking energy: -140.504 Base-Backbone interact. energy: 0.654 local terms energy: -137.848858 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.078 (S_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: 240 Temperature: 0.950000 Total energy: -409.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.594113 (E_RNA) where: Base-Base interactions energy: -278.802 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.661 local terms energy: -130.131578 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.014 (S_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: 240 Temperature: 1.000000 Total energy: -403.839133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.902119 (E_RNA) where: Base-Base interactions energy: -271.539 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.287 local terms energy: -132.076130 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -357.074079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.416128 (E_RNA) where: Base-Base interactions energy: -240.648 where: short stacking energy: -116.019 Base-Backbone interact. energy: -1.087 local terms energy: -115.680937 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.342 (S_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: 240 Temperature: 1.100000 Total energy: -345.505091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809711 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.103 local terms energy: -108.301231 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.305 (S_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: 240 Temperature: 1.150000 Total energy: -324.542627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.855695 (E_RNA) where: Base-Base interactions energy: -212.386 where: short stacking energy: -100.499 Base-Backbone interact. energy: 0.177 local terms energy: -112.646999 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.313 (S_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: 240 Temperature: 1.200000 Total energy: -349.347441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.347441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.511157 (E_RNA) where: Base-Base interactions energy: -241.759 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.085 local terms energy: -107.667321 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -319.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.555461 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.638 local terms energy: -105.381860 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.268 (S_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: 240 Temperature: 1.300000 Total energy: -289.194430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.194430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.379555 (E_RNA) where: Base-Base interactions energy: -184.480 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.213 local terms energy: -104.686331 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -268.568324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.742349 (E_RNA) where: Base-Base interactions energy: -179.019 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.665 local terms energy: -91.058776 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 2.174 (S_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: 241 Temperature: 0.900000 Total energy: -409.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.803803 (E_RNA) where: Base-Base interactions energy: -285.389 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.008 local terms energy: -125.407512 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.924 (S_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: 241 Temperature: 0.950000 Total energy: -404.506336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.506336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.857135 (E_RNA) where: Base-Base interactions energy: -275.412 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.203 local terms energy: -129.242217 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.351 (S_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: 241 Temperature: 1.000000 Total energy: -382.135084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.198045 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.163 local terms energy: -128.346043 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.063 (S_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: 241 Temperature: 1.050000 Total energy: -381.631592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703932 (E_RNA) where: Base-Base interactions energy: -259.898 where: short stacking energy: -126.976 Base-Backbone interact. energy: 1.199 local terms energy: -123.004694 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.072 (S_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: 241 Temperature: 1.100000 Total energy: -339.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.632600 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.349 local terms energy: -116.217773 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.454 (S_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: 241 Temperature: 1.150000 Total energy: -372.261348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.261348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623648 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.201 local terms energy: -120.739476 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.362 (S_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: -312.865590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.196567 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.871 local terms energy: -98.572276 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 0.331 (S_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: 241 Temperature: 1.250000 Total energy: -298.413336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.413336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.447159 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.134 local terms energy: -100.555240 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.034 (S_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: 241 Temperature: 1.300000 Total energy: -301.674016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.674016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.102354 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.210 local terms energy: -107.503335 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -260.470144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.444682 (E_RNA) where: Base-Base interactions energy: -156.835 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.370 local terms energy: -105.239462 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 1.975 (S_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: 242 Temperature: 0.900000 Total energy: -415.979664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.979664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.988784 (E_RNA) where: Base-Base interactions energy: -278.400 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.003 local terms energy: -137.586196 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.009 (S_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: 242 Temperature: 0.950000 Total energy: -388.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.868415 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -119.365 Base-Backbone interact. energy: -1.483 local terms energy: -129.393470 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.227 (S_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: 242 Temperature: 1.000000 Total energy: -363.905334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909183 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.797 local terms energy: -116.470435 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -364.914621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155940 (E_RNA) where: Base-Base interactions energy: -239.819 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.229 local terms energy: -125.107249 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.241 (S_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: 242 Temperature: 1.100000 Total energy: -368.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985227 (E_RNA) where: Base-Base interactions energy: -247.343 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.001 local terms energy: -121.641240 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.022 (S_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: 242 Temperature: 1.150000 Total energy: -338.075375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.075375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.458038 (E_RNA) where: Base-Base interactions energy: -221.305 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.253 local terms energy: -116.900049 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.383 (S_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: 242 Temperature: 1.200000 Total energy: -325.320381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.396270 (E_RNA) where: Base-Base interactions energy: -216.658 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.788 local terms energy: -107.950357 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.076 (S_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: 242 Temperature: 1.250000 Total energy: -310.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.827156 (E_RNA) where: Base-Base interactions energy: -210.490 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.002 local terms energy: -100.335856 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.516 (S_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: 242 Temperature: 1.300000 Total energy: -293.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.075794 (E_RNA) where: Base-Base interactions energy: -196.150 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.888 local terms energy: -97.037356 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.177 (S_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: 242 Temperature: 1.350000 Total energy: -269.443514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.443514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993663 (E_RNA) where: Base-Base interactions energy: -169.588 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.278 local terms energy: -102.127416 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 2.550 (S_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: 243 Temperature: 0.900000 Total energy: -410.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.544007 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.336 local terms energy: -135.250081 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -404.553123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.553123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.583814 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.085 local terms energy: -130.833642 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.031 (S_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: 243 Temperature: 1.000000 Total energy: -382.209323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.209323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303078 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.437 local terms energy: -124.829263 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -369.057404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.057404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.339677 (E_RNA) where: Base-Base interactions energy: -245.281 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.607 local terms energy: -123.451431 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 0.282 (S_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: 243 Temperature: 1.100000 Total energy: -353.511064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.511064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553708 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.390 local terms energy: -107.463372 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.043 (S_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: 243 Temperature: 1.150000 Total energy: -357.596950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.596950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.085956 (E_RNA) where: Base-Base interactions energy: -238.434 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.073 local terms energy: -119.579104 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -323.752493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.152114 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -101.747 Base-Backbone interact. energy: -0.399 local terms energy: -111.483963 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -305.692699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.692699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729878 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -93.439 Base-Backbone interact. energy: 0.130 local terms energy: -106.864011 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.037 (S_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: 243 Temperature: 1.300000 Total energy: -298.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355392 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -84.467 Base-Backbone interact. energy: 0.620 local terms energy: -97.416761 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.214 (S_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: 243 Temperature: 1.350000 Total energy: -282.064900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257669 (E_RNA) where: Base-Base interactions energy: -193.415 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.046 local terms energy: -88.796925 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -412.562427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.562427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.636415 (E_RNA) where: Base-Base interactions energy: -275.367 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.123 local terms energy: -137.146620 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.074 (S_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: 244 Temperature: 0.950000 Total energy: -402.177278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.177278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422104 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -129.946 Base-Backbone interact. energy: 0.002 local terms energy: -133.715212 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.245 (S_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: 244 Temperature: 1.000000 Total energy: -370.473288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.473288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.719511 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -119.617 Base-Backbone interact. energy: -1.174 local terms energy: -116.747630 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.246 (S_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: 244 Temperature: 1.050000 Total energy: -371.569668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.713189 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.166 local terms energy: -119.772097 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.144 (S_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: 244 Temperature: 1.100000 Total energy: -356.912809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.912809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.148047 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.130 local terms energy: -117.887142 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -337.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.906058 (E_RNA) where: Base-Base interactions energy: -222.807 where: short stacking energy: -107.199 Base-Backbone interact. energy: 0.854 local terms energy: -115.952407 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.143 (S_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: 244 Temperature: 1.200000 Total energy: -316.561326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.561326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828053 (E_RNA) where: Base-Base interactions energy: -210.187 where: short stacking energy: -104.614 Base-Backbone interact. energy: 0.693 local terms energy: -107.333693 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.267 (S_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: 244 Temperature: 1.250000 Total energy: -321.330467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.794787 (E_RNA) where: Base-Base interactions energy: -218.706 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.728 local terms energy: -102.361443 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -313.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.471162 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.647 local terms energy: -106.000266 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.110 (S_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: 244 Temperature: 1.350000 Total energy: -296.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683566 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -88.119 Base-Backbone interact. energy: 0.139 local terms energy: -111.636787 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -411.730835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.730835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741785 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.152 local terms energy: -130.349303 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.011 (S_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: 245 Temperature: 0.950000 Total energy: -409.693346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.693346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.029085 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.006 local terms energy: -135.554409 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.336 (S_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: 245 Temperature: 1.000000 Total energy: -371.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.111940 (E_RNA) where: Base-Base interactions energy: -244.357 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.514 local terms energy: -126.241166 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -387.060162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299591 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.279 local terms energy: -123.742376 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -347.123277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.123277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.154198 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.768 local terms energy: -109.105937 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -353.541815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827176 (E_RNA) where: Base-Base interactions energy: -236.872 where: short stacking energy: -113.996 Base-Backbone interact. energy: 0.522 local terms energy: -117.477011 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.285 (S_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: 245 Temperature: 1.200000 Total energy: -333.701954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.701954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900421 (E_RNA) where: Base-Base interactions energy: -221.804 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.578 local terms energy: -111.517854 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.198 (S_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: 245 Temperature: 1.250000 Total energy: -330.067399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.067399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309747 (E_RNA) where: Base-Base interactions energy: -218.240 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.290 local terms energy: -111.779278 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.242 (S_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: 245 Temperature: 1.300000 Total energy: -304.226656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.226656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.362646 (E_RNA) where: Base-Base interactions energy: -197.207 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.892 local terms energy: -106.263655 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.136 (S_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: 245 Temperature: 1.350000 Total energy: -288.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.982759 (E_RNA) where: Base-Base interactions energy: -191.912 where: short stacking energy: -91.676 Base-Backbone interact. energy: 1.114 local terms energy: -98.184688 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -406.641648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.641648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.795063 (E_RNA) where: Base-Base interactions energy: -276.688 where: short stacking energy: -138.265 Base-Backbone interact. energy: 0.781 local terms energy: -130.888908 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.153 (S_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: 246 Temperature: 0.950000 Total energy: -379.444778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.444778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444778 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -117.927 Base-Backbone interact. energy: -1.050 local terms energy: -132.891824 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -398.002923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.159202 (E_RNA) where: Base-Base interactions energy: -270.200 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.412 local terms energy: -127.547364 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 0.156 (S_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: 246 Temperature: 1.050000 Total energy: -367.177656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.177656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.397213 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.900 local terms energy: -122.348991 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -365.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814515 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.007 local terms energy: -126.019565 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -357.863430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.277162 (E_RNA) where: Base-Base interactions energy: -240.813 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.280 local terms energy: -117.184305 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.414 (S_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: 246 Temperature: 1.200000 Total energy: -337.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.749333 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -108.177 Base-Backbone interact. energy: 0.639 local terms energy: -109.472368 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.102 (S_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: -306.158533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.272525 (E_RNA) where: Base-Base interactions energy: -210.424 where: short stacking energy: -97.744 Base-Backbone interact. energy: -0.193 local terms energy: -95.656055 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.114 (S_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: 246 Temperature: 1.300000 Total energy: -326.440316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.440316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.457902 (E_RNA) where: Base-Base interactions energy: -216.695 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.555 local terms energy: -110.207514 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 1.018 (S_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: 246 Temperature: 1.350000 Total energy: -294.507651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.507651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.507651 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -81.259 Base-Backbone interact. energy: -1.461 local terms energy: -109.708500 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -412.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.059750 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -129.034 Base-Backbone interact. energy: -3.052 local terms energy: -131.561869 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -402.045342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.045342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.101787 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -125.248 Base-Backbone interact. energy: -0.270 local terms energy: -135.177653 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.056 (S_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: 247 Temperature: 1.000000 Total energy: -398.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.306796 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -118.783 Base-Backbone interact. energy: -1.093 local terms energy: -131.568410 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.158 (S_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: 247 Temperature: 1.050000 Total energy: -374.460040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.576368 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -115.629 Base-Backbone interact. energy: 0.675 local terms energy: -114.426967 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.116 (S_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: 247 Temperature: 1.100000 Total energy: -356.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.200845 (E_RNA) where: Base-Base interactions energy: -228.051 where: short stacking energy: -116.464 Base-Backbone interact. energy: -1.008 local terms energy: -127.141348 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.107 (S_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: 247 Temperature: 1.150000 Total energy: -341.751351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.751351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.951924 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.265 local terms energy: -118.604747 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.201 (S_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: 247 Temperature: 1.200000 Total energy: -328.186786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.186786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254240 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.752 local terms energy: -95.475061 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -323.446904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.446904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.722651 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.562 local terms energy: -105.845379 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.276 (S_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: 247 Temperature: 1.300000 Total energy: -322.845822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.845822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426705 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.099 local terms energy: -99.281861 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.581 (S_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: 247 Temperature: 1.350000 Total energy: -289.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.085662 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.263 local terms energy: -96.037666 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.179 (S_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: 248 Temperature: 0.900000 Total energy: -408.899940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.899940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.964856 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -127.662 Base-Backbone interact. energy: -1.182 local terms energy: -135.669859 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -407.996858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.996858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.025327 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.212 local terms energy: -133.256937 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.028 (S_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: 248 Temperature: 1.000000 Total energy: -392.908956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.020111 (E_RNA) where: Base-Base interactions energy: -269.191 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.714 local terms energy: -123.114596 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.111 (S_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: 248 Temperature: 1.050000 Total energy: -369.175098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.312840 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.570 local terms energy: -122.409267 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.138 (S_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: 248 Temperature: 1.100000 Total energy: -384.750219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.750219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.032880 (E_RNA) where: Base-Base interactions energy: -258.193 where: short stacking energy: -125.549 Base-Backbone interact. energy: -1.804 local terms energy: -125.035948 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -339.128534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.128534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.526416 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -107.566 Base-Backbone interact. energy: -1.548 local terms energy: -124.991978 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.398 (S_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: -341.224219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.224219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.427810 (E_RNA) where: Base-Base interactions energy: -222.795 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.137 local terms energy: -118.495767 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.204 (S_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: 248 Temperature: 1.250000 Total energy: -320.581995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.581995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.800219 (E_RNA) where: Base-Base interactions energy: -218.300 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.162 local terms energy: -102.338436 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.218 (S_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: 248 Temperature: 1.300000 Total energy: -319.581675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.581675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.699090 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.656 local terms energy: -107.560523 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 1.117 (S_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: 248 Temperature: 1.350000 Total energy: -302.456149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.647983 (E_RNA) where: Base-Base interactions energy: -199.048 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.453 local terms energy: -103.147401 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.192 (S_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: 249 Temperature: 0.900000 Total energy: -416.756535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.756535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.769553 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -130.540 Base-Backbone interact. energy: -1.250 local terms energy: -143.232780 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.013 (S_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: 249 Temperature: 0.950000 Total energy: -391.915033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.915033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.076238 (E_RNA) where: Base-Base interactions energy: -270.158 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.602 local terms energy: -121.316749 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.161 (S_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: 249 Temperature: 1.000000 Total energy: -389.137969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257005 (E_RNA) where: Base-Base interactions energy: -260.714 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.632 local terms energy: -127.910142 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.119 (S_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: 249 Temperature: 1.050000 Total energy: -385.676286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868743 (E_RNA) where: Base-Base interactions energy: -262.736 where: short stacking energy: -124.284 Base-Backbone interact. energy: -1.103 local terms energy: -122.030377 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -349.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.580435 (E_RNA) where: Base-Base interactions energy: -231.296 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.088 local terms energy: -118.196772 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.160 (S_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: 249 Temperature: 1.150000 Total energy: -355.228529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.570752 (E_RNA) where: Base-Base interactions energy: -240.378 where: short stacking energy: -114.054 Base-Backbone interact. energy: -1.077 local terms energy: -114.115078 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 0.342 (S_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: 249 Temperature: 1.200000 Total energy: -326.103513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487455 (E_RNA) where: Base-Base interactions energy: -215.383 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.091 local terms energy: -111.013300 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.384 (S_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: 249 Temperature: 1.250000 Total energy: -332.398427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.398427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.618334 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.389 local terms energy: -107.217061 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.220 (S_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: 249 Temperature: 1.300000 Total energy: -303.148035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.148035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.526629 (E_RNA) where: Base-Base interactions energy: -201.534 where: short stacking energy: -92.191 Base-Backbone interact. energy: -0.946 local terms energy: -101.046607 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.379 (S_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: 249 Temperature: 1.350000 Total energy: -287.195015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.609503 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.727 local terms energy: -103.021640 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.414 (S_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: 250 Temperature: 0.900000 Total energy: -403.895833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.895833 (E_RNA) where: Base-Base interactions energy: -271.326 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.546 local terms energy: -132.023644 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -38.462 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -400.564630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.564630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.716061 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.363 local terms energy: -127.427541 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.151 (S_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: 250 Temperature: 1.000000 Total energy: -388.962137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146623 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.030 local terms energy: -129.573517 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.184 (S_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: 250 Temperature: 1.050000 Total energy: -391.457255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801630 (E_RNA) where: Base-Base interactions energy: -266.542 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.575 local terms energy: -124.685050 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.344 (S_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: 250 Temperature: 1.100000 Total energy: -384.309916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.403121 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.157 local terms energy: -122.843292 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.093 (S_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: 250 Temperature: 1.150000 Total energy: -332.809079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.838989 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.786 local terms energy: -111.243116 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.030 (S_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: 250 Temperature: 1.200000 Total energy: -352.554795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.554795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745126 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.989 local terms energy: -122.560953 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.190 (S_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: 250 Temperature: 1.250000 Total energy: -306.623995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.623995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.738818 (E_RNA) where: Base-Base interactions energy: -210.718 where: short stacking energy: -94.030 Base-Backbone interact. energy: -0.158 local terms energy: -95.862556 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.115 (S_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: 250 Temperature: 1.300000 Total energy: -291.156739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.281221 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -93.434 Base-Backbone interact. energy: -1.312 local terms energy: -88.609288 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.124 (S_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: 250 Temperature: 1.350000 Total energy: -297.176733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.176733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.187392 (E_RNA) where: Base-Base interactions energy: -194.486 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.435 local terms energy: -102.266643 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.011 (S_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: 251 Temperature: 0.900000 Total energy: -412.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213865 (E_RNA) where: Base-Base interactions energy: -278.805 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.110 local terms energy: -133.298191 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.076 (S_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: 251 Temperature: 0.950000 Total energy: -406.662433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.662433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.810780 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.026 local terms energy: -127.091763 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -390.913189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.913189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069777 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.291 local terms energy: -127.104665 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.157 (S_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: 251 Temperature: 1.050000 Total energy: -378.614159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.770496 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.362 local terms energy: -119.297770 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.156 (S_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: 251 Temperature: 1.100000 Total energy: -363.988689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.337110 (E_RNA) where: Base-Base interactions energy: -245.064 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.524 local terms energy: -118.748296 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -347.354217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.354217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.614911 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -108.071 Base-Backbone interact. energy: 2.026 local terms energy: -116.343803 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.261 (S_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: 251 Temperature: 1.200000 Total energy: -325.525828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.380766 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.201 local terms energy: -111.849368 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.855 (S_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: 251 Temperature: 1.250000 Total energy: -332.514289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.514289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865769 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -105.956 Base-Backbone interact. energy: -0.034 local terms energy: -111.357054 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -318.551426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.551426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.743327 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -113.300 Base-Backbone interact. energy: 1.285 local terms energy: -97.025311 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.192 (S_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: 251 Temperature: 1.350000 Total energy: -291.719169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.719169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.894482 (E_RNA) where: Base-Base interactions energy: -195.386 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.721 local terms energy: -95.787042 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.175 (S_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: 252 Temperature: 0.900000 Total energy: -413.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800782 (E_RNA) where: Base-Base interactions energy: -278.625 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.591 local terms energy: -134.584469 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.047 (S_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: 252 Temperature: 0.950000 Total energy: -401.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.161317 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.723 local terms energy: -120.120130 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.084 (S_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: 252 Temperature: 1.000000 Total energy: -394.844826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030067 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.285 local terms energy: -127.895545 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.185 (S_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: 252 Temperature: 1.050000 Total energy: -386.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.973916 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -127.492 Base-Backbone interact. energy: -0.626 local terms energy: -123.303896 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -340.787333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.787333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.432568 (E_RNA) where: Base-Base interactions energy: -220.178 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.702 local terms energy: -120.553167 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.645 (S_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: 252 Temperature: 1.150000 Total energy: -370.363526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.363526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.438589 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.020 local terms energy: -118.019650 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.075 (S_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: 252 Temperature: 1.200000 Total energy: -320.700024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.700024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.159190 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.312 local terms energy: -112.118355 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.459 (S_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: 252 Temperature: 1.250000 Total energy: -310.523633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.523633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.709547 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -100.010 Base-Backbone interact. energy: -0.909 local terms energy: -110.600259 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -298.754254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.754254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.847004 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.414 local terms energy: -100.728488 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.093 (S_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: 252 Temperature: 1.350000 Total energy: -278.734098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.734098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.756659 (E_RNA) where: Base-Base interactions energy: -180.123 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.385 local terms energy: -98.248419 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.023 (S_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: 253 Temperature: 0.900000 Total energy: -412.391912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.391912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.437221 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.469 local terms energy: -134.980041 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.045 (S_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: 253 Temperature: 0.950000 Total energy: -413.131616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.131616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.162280 (E_RNA) where: Base-Base interactions energy: -279.721 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.061 local terms energy: -133.379458 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.031 (S_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: 253 Temperature: 1.000000 Total energy: -397.586395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.654207 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -137.837 Base-Backbone interact. energy: -0.204 local terms energy: -127.483956 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.068 (S_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: 253 Temperature: 1.050000 Total energy: -397.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.498248 (E_RNA) where: Base-Base interactions energy: -270.594 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.003 local terms energy: -126.902140 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -344.539860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.539860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.644559 (E_RNA) where: Base-Base interactions energy: -238.357 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.218 local terms energy: -106.069631 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.105 (S_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: 253 Temperature: 1.150000 Total energy: -351.887986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.887986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.936862 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.519 local terms energy: -114.053085 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.049 (S_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: 253 Temperature: 1.200000 Total energy: -336.226523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.846499 (E_RNA) where: Base-Base interactions energy: -222.498 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.040 local terms energy: -114.308769 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.620 (S_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: 253 Temperature: 1.250000 Total energy: -323.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.688522 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.237 local terms energy: -113.225296 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -309.942377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.942377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.299128 (E_RNA) where: Base-Base interactions energy: -211.015 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.421 local terms energy: -98.863326 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.357 (S_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: 253 Temperature: 1.350000 Total energy: -279.030670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.030670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.258822 (E_RNA) where: Base-Base interactions energy: -181.627 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.488 local terms energy: -98.143751 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 1.228 (S_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: 254 Temperature: 0.900000 Total energy: -411.148636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.148636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216474 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.122 local terms energy: -135.107356 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.068 (S_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: 254 Temperature: 0.950000 Total energy: -399.416522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.416522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.434796 (E_RNA) where: Base-Base interactions energy: -270.618 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.023 local terms energy: -128.793792 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.018 (S_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: -399.295582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.295582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486867 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -117.501 Base-Backbone interact. energy: -0.446 local terms energy: -136.223507 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.191 (S_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: 254 Temperature: 1.050000 Total energy: -379.036023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.036023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.240878 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.005 local terms energy: -121.980759 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.205 (S_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: 254 Temperature: 1.100000 Total energy: -363.432134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.432134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.459996 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.006 local terms energy: -122.433385 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.028 (S_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: 254 Temperature: 1.150000 Total energy: -365.242195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.270266 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.682 local terms energy: -112.406911 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.028 (S_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: 254 Temperature: 1.200000 Total energy: -339.918975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.918975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.011363 (E_RNA) where: Base-Base interactions energy: -232.887 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.182 local terms energy: -106.942223 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.092 (S_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: 254 Temperature: 1.250000 Total energy: -313.813552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.813552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.958308 (E_RNA) where: Base-Base interactions energy: -202.130 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.090 local terms energy: -111.738836 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -306.744529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.269828 (E_RNA) where: Base-Base interactions energy: -210.928 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.144 local terms energy: -96.197513 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.525 (S_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: 254 Temperature: 1.350000 Total energy: -288.008376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008376 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -97.589 Base-Backbone interact. energy: -1.397 local terms energy: -82.238870 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -409.604371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.604371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.012390 (E_RNA) where: Base-Base interactions energy: -278.356 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.003 local terms energy: -131.654219 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.408 (S_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: 255 Temperature: 0.950000 Total energy: -402.893920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.893920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.015444 (E_RNA) where: Base-Base interactions energy: -274.661 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.060 local terms energy: -128.294068 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.122 (S_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: 255 Temperature: 1.000000 Total energy: -380.612262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612262 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -122.241 Base-Backbone interact. energy: -0.484 local terms energy: -124.660220 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -364.580958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.580958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637761 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -112.600 Base-Backbone interact. energy: -0.820 local terms energy: -114.535953 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.057 (S_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: 255 Temperature: 1.100000 Total energy: -341.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.713242 (E_RNA) where: Base-Base interactions energy: -232.810 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.817 local terms energy: -108.085732 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.435 (S_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: 255 Temperature: 1.150000 Total energy: -348.722948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.722948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759974 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -106.531 Base-Backbone interact. energy: -0.247 local terms energy: -119.157610 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: 0.037 (S_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: 255 Temperature: 1.200000 Total energy: -347.114832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.191149 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.016 local terms energy: -115.521400 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.076 (S_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: 255 Temperature: 1.250000 Total energy: -327.785773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.785773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.197725 (E_RNA) where: Base-Base interactions energy: -219.408 where: short stacking energy: -117.242 Base-Backbone interact. energy: 0.912 local terms energy: -109.701827 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.412 (S_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: 255 Temperature: 1.300000 Total energy: -313.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888864 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -101.094 Base-Backbone interact. energy: -1.017 local terms energy: -98.162193 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.114 (S_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: 255 Temperature: 1.350000 Total energy: -285.179369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.179369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.539873 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -84.030 Base-Backbone interact. energy: 0.801 local terms energy: -94.002180 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.361 (S_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: 256 Temperature: 0.900000 Total energy: -403.990969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.990969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066428 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.638 local terms energy: -138.035105 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.075 (S_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: 256 Temperature: 0.950000 Total energy: -405.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.485706 (E_RNA) where: Base-Base interactions energy: -269.725 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.957 local terms energy: -134.803957 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.099 (S_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: 256 Temperature: 1.000000 Total energy: -377.941935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.941935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601311 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.019 local terms energy: -125.074337 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.659 (S_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: -356.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654894 (E_RNA) where: Base-Base interactions energy: -241.475 where: short stacking energy: -113.136 Base-Backbone interact. energy: 0.751 local terms energy: -115.931323 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.045 (S_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: 256 Temperature: 1.100000 Total energy: -379.672316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710827 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.958 local terms energy: -117.632961 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.039 (S_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: 256 Temperature: 1.150000 Total energy: -338.363346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.609340 (E_RNA) where: Base-Base interactions energy: -224.458 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.227 local terms energy: -113.923717 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.246 (S_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: 256 Temperature: 1.200000 Total energy: -320.956987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.956987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.020875 (E_RNA) where: Base-Base interactions energy: -206.057 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.838 local terms energy: -114.125419 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.064 (S_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: 256 Temperature: 1.250000 Total energy: -301.175104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.175104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.430659 (E_RNA) where: Base-Base interactions energy: -204.533 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.803 local terms energy: -96.093846 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.256 (S_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: 256 Temperature: 1.300000 Total energy: -298.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.175548 (E_RNA) where: Base-Base interactions energy: -191.706 where: short stacking energy: -85.396 Base-Backbone interact. energy: 0.182 local terms energy: -107.651665 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.356 (S_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: 256 Temperature: 1.350000 Total energy: -327.788317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.788317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.254024 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -95.716 Base-Backbone interact. energy: -1.901 local terms energy: -111.783245 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.466 (S_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: 257 Temperature: 0.900000 Total energy: -409.891219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.891219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.957704 (E_RNA) where: Base-Base interactions energy: -277.502 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.490 local terms energy: -131.965644 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.066 (S_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: 257 Temperature: 0.950000 Total energy: -403.893311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.893311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.005775 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -129.115 Base-Backbone interact. energy: -1.032 local terms energy: -137.800985 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.112 (S_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: 257 Temperature: 1.000000 Total energy: -367.673863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702516 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.103 local terms energy: -114.662866 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.029 (S_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: 257 Temperature: 1.050000 Total energy: -380.419957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212631 (E_RNA) where: Base-Base interactions energy: -255.413 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.021 local terms energy: -125.779177 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.793 (S_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: 257 Temperature: 1.100000 Total energy: -365.255159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502349 (E_RNA) where: Base-Base interactions energy: -250.253 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.339 local terms energy: -114.909706 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.247 (S_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: 257 Temperature: 1.150000 Total energy: -321.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.620501 (E_RNA) where: Base-Base interactions energy: -220.112 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.382 local terms energy: -101.126636 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.033 (S_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: 257 Temperature: 1.200000 Total energy: -327.796556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.796556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326124 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.049 local terms energy: -108.863404 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.530 (S_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: 257 Temperature: 1.250000 Total energy: -309.383467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.383467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.563352 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -94.329 Base-Backbone interact. energy: -2.169 local terms energy: -107.598066 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -314.794593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.794593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.319981 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.008 local terms energy: -107.718484 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.525 (S_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: 257 Temperature: 1.350000 Total energy: -312.763271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.763271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.863719 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.040 local terms energy: -100.505770 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.100 (S_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: 258 Temperature: 0.900000 Total energy: -408.529533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.604716 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.694 local terms energy: -131.255918 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.075 (S_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: 258 Temperature: 0.950000 Total energy: -401.377424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.377424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.388790 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.690 local terms energy: -135.013146 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.011 (S_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: 258 Temperature: 1.000000 Total energy: -377.800809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920969 (E_RNA) where: Base-Base interactions energy: -254.827 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.096 local terms energy: -122.997901 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.120 (S_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: 258 Temperature: 1.050000 Total energy: -362.353290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.353290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.394315 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.924 local terms energy: -119.260139 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.041 (S_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: -375.240483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.240483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.335640 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.272 local terms energy: -125.349857 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.095 (S_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: 258 Temperature: 1.150000 Total energy: -331.785582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.785582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.055337 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.174 local terms energy: -105.396690 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.270 (S_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: 258 Temperature: 1.200000 Total energy: -314.067334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.067334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.144136 (E_RNA) where: Base-Base interactions energy: -210.704 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.133 local terms energy: -103.307636 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.077 (S_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: 258 Temperature: 1.250000 Total energy: -320.443298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.443298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.776318 (E_RNA) where: Base-Base interactions energy: -207.998 where: short stacking energy: -105.581 Base-Backbone interact. energy: -1.250 local terms energy: -111.528743 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.333 (S_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: 258 Temperature: 1.300000 Total energy: -322.950700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.950700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.322705 (E_RNA) where: Base-Base interactions energy: -217.746 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.018 local terms energy: -105.558147 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -283.252853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.252853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.477889 (E_RNA) where: Base-Base interactions energy: -194.070 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.183 local terms energy: -89.224939 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.225 (S_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: 259 Temperature: 0.900000 Total energy: -407.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.824154 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.401 local terms energy: -131.976264 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.113 (S_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: 259 Temperature: 0.950000 Total energy: -392.619374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.621141 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.319 local terms energy: -120.700583 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.002 (S_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: 259 Temperature: 1.000000 Total energy: -397.823841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.823841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.880427 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.121 local terms energy: -131.122427 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.057 (S_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: 259 Temperature: 1.050000 Total energy: -364.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.576268 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.675 local terms energy: -109.735556 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.095 (S_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: -390.089321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.089321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.222963 (E_RNA) where: Base-Base interactions energy: -271.643 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.093 local terms energy: -118.486965 where: bonds (distance) C4'-P energy: -10.763 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.134 (S_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: 259 Temperature: 1.150000 Total energy: -337.328032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.328032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.472332 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.928 local terms energy: -114.778683 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -332.436339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.436339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.545781 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.007 local terms energy: -112.635979 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.109 (S_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: 259 Temperature: 1.250000 Total energy: -356.406434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.406434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.571671 (E_RNA) where: Base-Base interactions energy: -239.150 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.995 local terms energy: -116.426171 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -316.382398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.382398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426173 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.077 local terms energy: -105.422958 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -281.401185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.401185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.796245 (E_RNA) where: Base-Base interactions energy: -187.879 where: short stacking energy: -88.540 Base-Backbone interact. energy: 0.922 local terms energy: -94.839487 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.395 (S_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: 260 Temperature: 0.900000 Total energy: -411.932687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014222 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -130.577 Base-Backbone interact. energy: -1.833 local terms energy: -139.172191 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.082 (S_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: 260 Temperature: 0.950000 Total energy: -400.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.222583 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.044 local terms energy: -130.612347 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.055 (S_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: 260 Temperature: 1.000000 Total energy: -389.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697087 (E_RNA) where: Base-Base interactions energy: -269.300 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.033 local terms energy: -120.364669 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.112 (S_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: 260 Temperature: 1.050000 Total energy: -387.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.066928 (E_RNA) where: Base-Base interactions energy: -262.969 where: short stacking energy: -124.269 Base-Backbone interact. energy: -0.635 local terms energy: -124.463157 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.269 (S_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: -367.157978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.791301 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.152 local terms energy: -123.425472 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.633 (S_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: 260 Temperature: 1.150000 Total energy: -369.484147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.634873 (E_RNA) where: Base-Base interactions energy: -252.722 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.011 local terms energy: -116.901878 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -326.389500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.753646 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.231 local terms energy: -114.115654 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.364 (S_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: 260 Temperature: 1.250000 Total energy: -301.789589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.789589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104449 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.385 local terms energy: -90.332125 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -265.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.742523 (E_RNA) where: Base-Base interactions energy: -172.854 where: short stacking energy: -80.238 Base-Backbone interact. energy: 2.528 local terms energy: -95.416970 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -290.684779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.684779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.450976 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.143 local terms energy: -96.025099 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.766 (S_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: 261 Temperature: 0.900000 Total energy: -405.840701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.840701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.869507 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.874 local terms energy: -133.408755 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.029 (S_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: 261 Temperature: 0.950000 Total energy: -404.373190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502862 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -125.228 Base-Backbone interact. energy: -0.965 local terms energy: -132.120958 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.130 (S_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: 261 Temperature: 1.000000 Total energy: -391.409460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.409460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.517823 (E_RNA) where: Base-Base interactions energy: -270.077 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.676 local terms energy: -120.765585 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.108 (S_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: 261 Temperature: 1.050000 Total energy: -383.718527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.718527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821014 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.002 local terms energy: -129.140545 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.102 (S_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: -362.549275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.549275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.610599 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.152 local terms energy: -117.211475 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.061 (S_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: 261 Temperature: 1.150000 Total energy: -363.558860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698689 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.030 local terms energy: -122.095863 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.140 (S_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: 261 Temperature: 1.200000 Total energy: -325.097298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281777 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -100.722 Base-Backbone interact. energy: 0.968 local terms energy: -108.152888 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.184 (S_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: 261 Temperature: 1.250000 Total energy: -293.923950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.045471 (E_RNA) where: Base-Base interactions energy: -195.330 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.173 local terms energy: -98.541950 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.122 (S_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: 261 Temperature: 1.300000 Total energy: -249.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.448233 (E_RNA) where: Base-Base interactions energy: -173.689 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.295 local terms energy: -75.464272 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -299.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.636211 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.539 local terms energy: -102.461761 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.267 (S_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: -403.975202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.975202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205544 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -124.777 Base-Backbone interact. energy: -1.549 local terms energy: -137.387883 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.230 (S_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: 262 Temperature: 0.950000 Total energy: -393.409151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.409151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568872 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.380 local terms energy: -133.832962 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.160 (S_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: 262 Temperature: 1.000000 Total energy: -372.537057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.662910 (E_RNA) where: Base-Base interactions energy: -246.844 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.307 local terms energy: -125.511744 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.126 (S_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: 262 Temperature: 1.050000 Total energy: -373.858369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.858369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.897549 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -118.630 Base-Backbone interact. energy: 0.239 local terms energy: -113.536477 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -354.423468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.508123 (E_RNA) where: Base-Base interactions energy: -238.449 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.314 local terms energy: -115.745932 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.085 (S_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: 262 Temperature: 1.150000 Total energy: -369.194258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.194258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.603113 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.083 local terms energy: -118.487642 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -292.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954839 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.684 local terms energy: -104.631107 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.287 (S_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: 262 Temperature: 1.250000 Total energy: -310.212841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.265492 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -90.933 Base-Backbone interact. energy: 7.100 local terms energy: -108.718515 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -307.027207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.196416 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -91.755 Base-Backbone interact. energy: -1.604 local terms energy: -106.993534 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.169 (S_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: 262 Temperature: 1.350000 Total energy: -267.394909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.394909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180467 (E_RNA) where: Base-Base interactions energy: -174.882 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.760 local terms energy: -92.538488 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.786 (S_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: -409.668517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.668517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.919336 (E_RNA) where: Base-Base interactions energy: -276.939 where: short stacking energy: -129.740 Base-Backbone interact. energy: -0.471 local terms energy: -132.509817 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.251 (S_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: 263 Temperature: 0.950000 Total energy: -401.976524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.976524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.023030 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.042 local terms energy: -134.997193 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.047 (S_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: 263 Temperature: 1.000000 Total energy: -353.266203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.266203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.586916 (E_RNA) where: Base-Base interactions energy: -232.789 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.301 local terms energy: -120.496676 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -366.503079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.503079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524398 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -131.114 Base-Backbone interact. energy: -0.397 local terms energy: -111.850889 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.021 (S_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: 263 Temperature: 1.100000 Total energy: -358.075994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.075994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.090559 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.769 local terms energy: -118.958428 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.015 (S_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: 263 Temperature: 1.150000 Total energy: -320.272859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.308683 (E_RNA) where: Base-Base interactions energy: -206.793 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.001 local terms energy: -113.514643 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.036 (S_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: 263 Temperature: 1.200000 Total energy: -340.050325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.050325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.492429 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -109.745 Base-Backbone interact. energy: 0.452 local terms energy: -115.096102 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.442 (S_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: 263 Temperature: 1.250000 Total energy: -313.828167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.828167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.933237 (E_RNA) where: Base-Base interactions energy: -206.193 where: short stacking energy: -95.063 Base-Backbone interact. energy: -0.256 local terms energy: -107.484227 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.105 (S_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: 263 Temperature: 1.300000 Total energy: -298.186075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.376163 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.265 local terms energy: -96.723125 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 0.190 (S_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: 263 Temperature: 1.350000 Total energy: -262.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.436763 (E_RNA) where: Base-Base interactions energy: -165.970 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.371 local terms energy: -100.096409 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 3.899 (S_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: 264 Temperature: 0.900000 Total energy: -402.205129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.205129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.218984 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -123.688 Base-Backbone interact. energy: -1.074 local terms energy: -134.674980 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.014 (S_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: -389.520832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.520832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708798 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.634 local terms energy: -130.332812 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -375.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.860921 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.744 local terms energy: -120.172613 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.126 (S_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: 264 Temperature: 1.050000 Total energy: -369.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.959587 (E_RNA) where: Base-Base interactions energy: -243.016 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.017 local terms energy: -126.925901 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.222 (S_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: 264 Temperature: 1.100000 Total energy: -329.716863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.716863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.844249 (E_RNA) where: Base-Base interactions energy: -217.514 where: short stacking energy: -105.159 Base-Backbone interact. energy: 0.740 local terms energy: -113.071137 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -340.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.781306 (E_RNA) where: Base-Base interactions energy: -228.169 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.384 local terms energy: -111.228065 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -333.620249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.793435 (E_RNA) where: Base-Base interactions energy: -228.224 where: short stacking energy: -108.928 Base-Backbone interact. energy: 0.105 local terms energy: -105.674177 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -331.075654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086315 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -100.758 Base-Backbone interact. energy: 0.158 local terms energy: -108.490815 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.011 (S_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: 264 Temperature: 1.300000 Total energy: -299.109540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.155164 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -92.848 Base-Backbone interact. energy: -0.008 local terms energy: -90.703095 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.046 (S_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: 264 Temperature: 1.350000 Total energy: -267.359830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.065010 (E_RNA) where: Base-Base interactions energy: -181.819 where: short stacking energy: -87.539 Base-Backbone interact. energy: 0.236 local terms energy: -88.482460 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 2.705 (S_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: 265 Temperature: 0.900000 Total energy: -396.476728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.476728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.670161 (E_RNA) where: Base-Base interactions energy: -263.260 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.312 local terms energy: -133.098166 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -383.708737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.858802 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -127.489 Base-Backbone interact. energy: 0.790 local terms energy: -129.946383 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.150 (S_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: 265 Temperature: 1.000000 Total energy: -369.951884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.951884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975108 (E_RNA) where: Base-Base interactions energy: -241.099 where: short stacking energy: -117.696 Base-Backbone interact. energy: -0.009 local terms energy: -128.866623 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -341.213522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.213522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112857 (E_RNA) where: Base-Base interactions energy: -231.998 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.980 local terms energy: -109.135439 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -378.447748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550048 (E_RNA) where: Base-Base interactions energy: -260.367 where: short stacking energy: -132.580 Base-Backbone interact. energy: 0.271 local terms energy: -118.454141 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.102 (S_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: 265 Temperature: 1.150000 Total energy: -372.517253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168256 (E_RNA) where: Base-Base interactions energy: -246.713 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.372 local terms energy: -126.083346 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.651 (S_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: 265 Temperature: 1.200000 Total energy: -327.937408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.937408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963467 (E_RNA) where: Base-Base interactions energy: -228.447 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.396 local terms energy: -99.120563 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.026 (S_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: 265 Temperature: 1.250000 Total energy: -328.909937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.094272 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.683 local terms energy: -104.703208 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 0.184 (S_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: -311.780485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.780485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255377 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -98.216 Base-Backbone interact. energy: -0.756 local terms energy: -100.183853 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.475 (S_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: 265 Temperature: 1.350000 Total energy: -277.476089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.587209 (E_RNA) where: Base-Base interactions energy: -192.325 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.943 local terms energy: -84.320138 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.111 (S_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: 266 Temperature: 0.900000 Total energy: -391.733580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.733580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821492 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -124.558 Base-Backbone interact. energy: 0.752 local terms energy: -129.457548 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -373.624709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.624709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753276 (E_RNA) where: Base-Base interactions energy: -253.021 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.297 local terms energy: -120.434585 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -396.302551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.375589 (E_RNA) where: Base-Base interactions energy: -270.766 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.366 local terms energy: -125.242656 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.073 (S_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: 266 Temperature: 1.050000 Total energy: -363.630717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.630901 (E_RNA) where: Base-Base interactions energy: -237.941 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.757 local terms energy: -124.932760 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -363.375601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.375601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.476944 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.073 local terms energy: -115.073419 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.101 (S_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: -362.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468951 (E_RNA) where: Base-Base interactions energy: -243.719 where: short stacking energy: -126.634 Base-Backbone interact. energy: -0.033 local terms energy: -118.717026 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.140 (S_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: 266 Temperature: 1.200000 Total energy: -327.563844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.563844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.637213 (E_RNA) where: Base-Base interactions energy: -215.620 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.092 local terms energy: -111.925368 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.073 (S_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: 266 Temperature: 1.250000 Total energy: -306.977370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.977370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.313239 (E_RNA) where: Base-Base interactions energy: -193.410 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.810 local terms energy: -113.093540 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.336 (S_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: 266 Temperature: 1.300000 Total energy: -310.243302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.243302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.399549 (E_RNA) where: Base-Base interactions energy: -208.641 where: short stacking energy: -102.317 Base-Backbone interact. energy: 1.567 local terms energy: -103.325336 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.156 (S_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: 266 Temperature: 1.350000 Total energy: -293.653318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.997280 (E_RNA) where: Base-Base interactions energy: -209.564 where: short stacking energy: -96.857 Base-Backbone interact. energy: -0.124 local terms energy: -84.309648 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -0.747 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.344 (S_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: 267 Temperature: 0.900000 Total energy: -399.696982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.696982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.698206 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.480 local terms energy: -132.864412 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.001 (S_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: 267 Temperature: 0.950000 Total energy: -376.325509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.511212 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.004 local terms energy: -120.996786 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.186 (S_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: 267 Temperature: 1.000000 Total energy: -385.546172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.546172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.607409 (E_RNA) where: Base-Base interactions energy: -261.137 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.000 local terms energy: -124.469895 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.061 (S_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: 267 Temperature: 1.050000 Total energy: -361.048359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.180652 (E_RNA) where: Base-Base interactions energy: -239.319 where: short stacking energy: -114.338 Base-Backbone interact. energy: -1.578 local terms energy: -120.284102 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.132 (S_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: 267 Temperature: 1.100000 Total energy: -380.043116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.043116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181678 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.122 local terms energy: -125.224721 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.139 (S_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: -368.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.597338 (E_RNA) where: Base-Base interactions energy: -243.871 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.243 local terms energy: -124.483155 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -319.484564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.484564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785313 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -93.945 Base-Backbone interact. energy: -0.147 local terms energy: -118.678526 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.301 (S_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: 267 Temperature: 1.250000 Total energy: -326.014888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.014888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.076583 (E_RNA) where: Base-Base interactions energy: -218.869 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.303 local terms energy: -106.905007 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.062 (S_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: 267 Temperature: 1.300000 Total energy: -303.852155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.852155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.157849 (E_RNA) where: Base-Base interactions energy: -201.590 where: short stacking energy: -84.264 Base-Backbone interact. energy: -1.437 local terms energy: -101.131375 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.306 (S_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: -307.528435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.528435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.657354 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.115 local terms energy: -100.983634 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.129 (S_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: 268 Temperature: 0.900000 Total energy: -410.296307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.296307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.310705 (E_RNA) where: Base-Base interactions energy: -273.492 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.647 local terms energy: -136.171551 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.014 (S_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: 268 Temperature: 0.950000 Total energy: -385.295403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.295403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.510701 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.286 local terms energy: -134.106197 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.215 (S_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: 268 Temperature: 1.000000 Total energy: -391.503201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.503201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550213 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.237 local terms energy: -128.403352 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.047 (S_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: 268 Temperature: 1.050000 Total energy: -384.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501502 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.098 local terms energy: -118.239767 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.312 (S_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: -377.488401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.488401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587761 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -127.395 Base-Backbone interact. energy: -1.156 local terms energy: -116.824351 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.099 (S_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: 268 Temperature: 1.150000 Total energy: -362.029681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.029681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030253 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -120.911 Base-Backbone interact. energy: 0.049 local terms energy: -107.479791 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.001 (S_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: 268 Temperature: 1.200000 Total energy: -335.828697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.883990 (E_RNA) where: Base-Base interactions energy: -228.427 where: short stacking energy: -110.286 Base-Backbone interact. energy: 0.571 local terms energy: -108.027664 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.055 (S_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: 268 Temperature: 1.250000 Total energy: -306.614173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.614173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.953087 (E_RNA) where: Base-Base interactions energy: -206.418 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.870 local terms energy: -99.664839 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.339 (S_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: 268 Temperature: 1.300000 Total energy: -310.905377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.905377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.207787 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.205 local terms energy: -105.969842 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.302 (S_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: -287.904967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.904967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.172067 (E_RNA) where: Base-Base interactions energy: -192.466 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.068 local terms energy: -95.638601 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -410.151959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.151959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.304122 (E_RNA) where: Base-Base interactions energy: -270.920 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.089 local terms energy: -139.295053 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.152 (S_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: 269 Temperature: 0.950000 Total energy: -403.316730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.316730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326420 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -134.365 Base-Backbone interact. energy: -1.888 local terms energy: -125.230613 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.010 (S_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: 269 Temperature: 1.000000 Total energy: -376.923221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.923221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.102160 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.517 local terms energy: -121.861611 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.179 (S_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: 269 Temperature: 1.050000 Total energy: -386.944984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178040 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.036 local terms energy: -125.193263 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.233 (S_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: -354.394018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.531843 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.108 local terms energy: -118.224969 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.138 (S_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: 269 Temperature: 1.150000 Total energy: -338.027345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.334907 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.849 local terms energy: -127.494210 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -336.840405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.840405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.846008 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.327 local terms energy: -106.891380 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.006 (S_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: 269 Temperature: 1.250000 Total energy: -308.286985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.286985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.459004 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -100.117 Base-Backbone interact. energy: 0.167 local terms energy: -104.309791 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.172 (S_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: 269 Temperature: 1.300000 Total energy: -318.691241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.691241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.881490 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.253 local terms energy: -99.781609 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.190 (S_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: -294.232703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.232703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.264428 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -91.501 Base-Backbone interact. energy: -1.164 local terms energy: -101.737173 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -403.377211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458921 (E_RNA) where: Base-Base interactions energy: -263.314 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.736 local terms energy: -139.409457 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.082 (S_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: 270 Temperature: 0.950000 Total energy: -402.938938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.938938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130749 (E_RNA) where: Base-Base interactions energy: -263.717 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.165 local terms energy: -139.248031 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.192 (S_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: -364.958972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.363025 (E_RNA) where: Base-Base interactions energy: -243.948 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.423 local terms energy: -120.991628 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.404 (S_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: 270 Temperature: 1.050000 Total energy: -367.272718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330618 (E_RNA) where: Base-Base interactions energy: -251.241 where: short stacking energy: -124.233 Base-Backbone interact. energy: 0.145 local terms energy: -116.235186 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.058 (S_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: 270 Temperature: 1.100000 Total energy: -384.056541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.056541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.124830 (E_RNA) where: Base-Base interactions energy: -262.236 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.167 local terms energy: -121.722111 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.068 (S_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: 270 Temperature: 1.150000 Total energy: -361.210315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.210315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.624452 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.507 local terms energy: -110.152119 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -338.264032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.264032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290329 (E_RNA) where: Base-Base interactions energy: -231.858 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.330 local terms energy: -106.102688 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.026 (S_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: 270 Temperature: 1.250000 Total energy: -317.911860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.911860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194069 (E_RNA) where: Base-Base interactions energy: -204.477 where: short stacking energy: -95.036 Base-Backbone interact. energy: -0.064 local terms energy: -113.653586 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.282 (S_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: -309.891684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.891684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.049273 (E_RNA) where: Base-Base interactions energy: -198.134 where: short stacking energy: -94.722 Base-Backbone interact. energy: -0.186 local terms energy: -111.729074 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.158 (S_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: 270 Temperature: 1.350000 Total energy: -310.456909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.456909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007003 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -93.054 Base-Backbone interact. energy: -0.327 local terms energy: -103.445872 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -399.096631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.188418 (E_RNA) where: Base-Base interactions energy: -270.922 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.092 local terms energy: -128.174118 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -389.923362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930996 (E_RNA) where: Base-Base interactions energy: -264.574 where: short stacking energy: -117.048 Base-Backbone interact. energy: -1.314 local terms energy: -124.042608 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.008 (S_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: -401.008444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033409 (E_RNA) where: Base-Base interactions energy: -268.571 where: short stacking energy: -127.416 Base-Backbone interact. energy: -1.991 local terms energy: -130.470948 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.025 (S_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: 271 Temperature: 1.050000 Total energy: -359.187058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.441529 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.922 local terms energy: -118.868920 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -355.373826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.373826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.523465 (E_RNA) where: Base-Base interactions energy: -234.553 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.095 local terms energy: -120.875782 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.150 (S_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: 271 Temperature: 1.150000 Total energy: -342.376500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.529772 (E_RNA) where: Base-Base interactions energy: -223.724 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.061 local terms energy: -118.744702 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -345.321256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.403266 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.489 local terms energy: -119.277960 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.082 (S_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: 271 Temperature: 1.250000 Total energy: -312.374571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.374571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.478606 (E_RNA) where: Base-Base interactions energy: -210.201 where: short stacking energy: -104.831 Base-Backbone interact. energy: -0.007 local terms energy: -102.270537 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.104 (S_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: 271 Temperature: 1.300000 Total energy: -311.473086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.473086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824464 (E_RNA) where: Base-Base interactions energy: -205.608 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.403 local terms energy: -105.813817 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.351 (S_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: 271 Temperature: 1.350000 Total energy: -299.555504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.555504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.205366 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.322 local terms energy: -96.653743 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -405.056488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.056488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.096996 (E_RNA) where: Base-Base interactions energy: -271.328 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.137 local terms energy: -133.631735 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -393.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801105 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -128.385 Base-Backbone interact. energy: -0.117 local terms energy: -126.079537 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.160 (S_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: 272 Temperature: 1.000000 Total energy: -393.607748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630800 (E_RNA) where: Base-Base interactions energy: -276.831 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.095 local terms energy: -116.703995 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.023 (S_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: -388.074066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091827 (E_RNA) where: Base-Base interactions energy: -256.763 where: short stacking energy: -119.416 Base-Backbone interact. energy: -1.011 local terms energy: -130.317665 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -342.756248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.756248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.788183 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -113.862 Base-Backbone interact. energy: -1.801 local terms energy: -110.667312 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.032 (S_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: 272 Temperature: 1.150000 Total energy: -331.102421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209725 (E_RNA) where: Base-Base interactions energy: -218.368 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.081 local terms energy: -112.760547 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.107 (S_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: 272 Temperature: 1.200000 Total energy: -304.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.456821 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.046 local terms energy: -110.206533 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.555 (S_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: 272 Temperature: 1.250000 Total energy: -337.078456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811444 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.675 local terms energy: -115.855677 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.733 (S_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: 272 Temperature: 1.300000 Total energy: -308.579842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.012701 (E_RNA) where: Base-Base interactions energy: -203.616 where: short stacking energy: -88.991 Base-Backbone interact. energy: 0.076 local terms energy: -105.472761 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.433 (S_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: 272 Temperature: 1.350000 Total energy: -302.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.167153 (E_RNA) where: Base-Base interactions energy: -197.732 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.120 local terms energy: -105.314894 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -406.139435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.139435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245275 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.042 local terms energy: -135.691577 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.106 (S_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: 273 Temperature: 0.950000 Total energy: -403.395551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.445006 (E_RNA) where: Base-Base interactions energy: -272.759 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.692 local terms energy: -129.993267 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -392.717375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.717375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.779857 (E_RNA) where: Base-Base interactions energy: -263.078 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.049 local terms energy: -129.652851 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.062 (S_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: 273 Temperature: 1.050000 Total energy: -382.377482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394335 (E_RNA) where: Base-Base interactions energy: -259.778 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.100 local terms energy: -122.516261 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.017 (S_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: 273 Temperature: 1.100000 Total energy: -368.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.263757 (E_RNA) where: Base-Base interactions energy: -243.851 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.596 local terms energy: -123.817221 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.191 (S_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: 273 Temperature: 1.150000 Total energy: -354.795619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.795619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.143916 (E_RNA) where: Base-Base interactions energy: -245.259 where: short stacking energy: -114.084 Base-Backbone interact. energy: 0.553 local terms energy: -110.438486 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 0.348 (S_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: 273 Temperature: 1.200000 Total energy: -350.925362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.925362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.133823 (E_RNA) where: Base-Base interactions energy: -232.531 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.287 local terms energy: -118.315731 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -309.839542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.839542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.490312 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.159 local terms energy: -93.398633 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.651 (S_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: 273 Temperature: 1.300000 Total energy: -320.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208636 (E_RNA) where: Base-Base interactions energy: -212.430 where: short stacking energy: -93.979 Base-Backbone interact. energy: -1.541 local terms energy: -107.238074 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.221 (S_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: 273 Temperature: 1.350000 Total energy: -261.683427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.002223 (E_RNA) where: Base-Base interactions energy: -169.231 where: short stacking energy: -83.874 Base-Backbone interact. energy: 0.396 local terms energy: -96.167121 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 3.319 (S_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: 274 Temperature: 0.900000 Total energy: -410.266620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.266620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.304074 (E_RNA) where: Base-Base interactions energy: -278.396 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.033 local terms energy: -131.875143 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.037 (S_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: -406.070915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.070915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.089448 (E_RNA) where: Base-Base interactions energy: -275.511 where: short stacking energy: -139.779 Base-Backbone interact. energy: 3.237 local terms energy: -133.815553 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.019 (S_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: 274 Temperature: 1.000000 Total energy: -387.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366532 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.269 local terms energy: -124.645767 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -383.647543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673799 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -127.177 Base-Backbone interact. energy: -0.629 local terms energy: -115.898194 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.026 (S_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: 274 Temperature: 1.100000 Total energy: -359.713512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.713512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.315324 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -109.602 Base-Backbone interact. energy: 0.633 local terms energy: -123.326120 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.602 (S_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: 274 Temperature: 1.150000 Total energy: -344.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938076 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.007 local terms energy: -110.929719 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.037 (S_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: 274 Temperature: 1.200000 Total energy: -344.700410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091972 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.784 local terms energy: -112.330846 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -295.118404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413918 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -89.278 Base-Backbone interact. energy: 0.687 local terms energy: -104.000260 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.296 (S_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: -301.276038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.489557 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.871 local terms energy: -98.506763 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.214 (S_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: 274 Temperature: 1.350000 Total energy: -316.851592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.851592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.152011 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.724 local terms energy: -99.356717 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.300 (S_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: 275 Temperature: 0.900000 Total energy: -405.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.563157 (E_RNA) where: Base-Base interactions energy: -273.434 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.225 local terms energy: -131.903768 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.213 (S_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: 275 Temperature: 0.950000 Total energy: -392.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.327034 (E_RNA) where: Base-Base interactions energy: -264.375 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.001 local terms energy: -127.950859 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.130 (S_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: 275 Temperature: 1.000000 Total energy: -388.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777187 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.654 local terms energy: -123.111551 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -400.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268204 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.123 local terms energy: -140.459290 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.054 (S_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: 275 Temperature: 1.100000 Total energy: -356.085006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149970 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.091 local terms energy: -120.826718 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -339.740497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.740497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917440 (E_RNA) where: Base-Base interactions energy: -221.551 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.686 local terms energy: -117.680439 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.177 (S_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: 275 Temperature: 1.200000 Total energy: -316.558140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.558140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.981769 (E_RNA) where: Base-Base interactions energy: -220.922 where: short stacking energy: -111.906 Base-Backbone interact. energy: 0.055 local terms energy: -96.115080 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.424 (S_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: -298.155570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.543044 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -96.411 Base-Backbone interact. energy: 1.461 local terms energy: -99.323234 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.387 (S_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: 275 Temperature: 1.300000 Total energy: -303.981879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.981879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.213778 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -94.582 Base-Backbone interact. energy: -1.250 local terms energy: -100.689036 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.232 (S_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: 275 Temperature: 1.350000 Total energy: -285.724260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903163 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -83.211 Base-Backbone interact. energy: 1.170 local terms energy: -97.240684 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.179 (S_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: 276 Temperature: 0.900000 Total energy: -414.086661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.157875 (E_RNA) where: Base-Base interactions energy: -273.887 where: short stacking energy: -127.498 Base-Backbone interact. energy: -1.450 local terms energy: -138.821032 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -385.432516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.432516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.432516 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -127.340 Base-Backbone interact. energy: 0.783 local terms energy: -127.324458 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -390.550347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550347 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.023 local terms energy: -120.590421 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -364.234278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.234278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.247719 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.672 local terms energy: -123.016724 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -354.848901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.848901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.866959 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.215 local terms energy: -115.487762 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.018 (S_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: 276 Temperature: 1.150000 Total energy: -324.374126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.374126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.773596 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.584 local terms energy: -106.334858 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.399 (S_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: 276 Temperature: 1.200000 Total energy: -311.730956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.967735 (E_RNA) where: Base-Base interactions energy: -206.337 where: short stacking energy: -88.513 Base-Backbone interact. energy: -1.355 local terms energy: -104.275785 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.237 (S_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: 276 Temperature: 1.250000 Total energy: -357.823368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.823368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.962759 (E_RNA) where: Base-Base interactions energy: -239.625 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.286 local terms energy: -118.051954 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.139 (S_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: 276 Temperature: 1.300000 Total energy: -301.242632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211383 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -93.924 Base-Backbone interact. energy: 0.406 local terms energy: -98.935913 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.969 (S_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: -296.479941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.479941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.781406 (E_RNA) where: Base-Base interactions energy: -190.212 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.395 local terms energy: -106.173698 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.301 (S_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: 277 Temperature: 0.900000 Total energy: -406.194408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.194408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.202756 (E_RNA) where: Base-Base interactions energy: -270.957 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.298 local terms energy: -134.948031 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.008 (S_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: 277 Temperature: 0.950000 Total energy: -403.004982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.004982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.006245 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -126.533 Base-Backbone interact. energy: -2.153 local terms energy: -127.096053 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.001 (S_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: 277 Temperature: 1.000000 Total energy: -400.124809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.124809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.157401 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.457 local terms energy: -138.109437 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -386.654771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.664551 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.291 local terms energy: -121.062472 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -359.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.410192 (E_RNA) where: Base-Base interactions energy: -240.281 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.044 local terms energy: -119.085031 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.264 (S_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: 277 Temperature: 1.150000 Total energy: -339.132544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.132544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210460 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.310 local terms energy: -121.091375 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.078 (S_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: 277 Temperature: 1.200000 Total energy: -328.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.160277 (E_RNA) where: Base-Base interactions energy: -220.939 where: short stacking energy: -106.459 Base-Backbone interact. energy: -0.015 local terms energy: -107.205509 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.052 (S_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: 277 Temperature: 1.250000 Total energy: -319.391865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.391865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.601614 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.315 local terms energy: -96.445756 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.210 (S_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: 277 Temperature: 1.300000 Total energy: -293.178196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.252664 (E_RNA) where: Base-Base interactions energy: -189.782 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.962 local terms energy: -102.509161 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.074 (S_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: -302.842428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.965360 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.240 local terms energy: -95.232065 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.123 (S_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: 278 Temperature: 0.900000 Total energy: -408.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223317 (E_RNA) where: Base-Base interactions energy: -279.276 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.202 local terms energy: -128.745996 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.114 (S_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: 278 Temperature: 0.950000 Total energy: -404.600075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.600075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.617799 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.223 local terms energy: -134.628422 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.018 (S_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: 278 Temperature: 1.000000 Total energy: -376.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.755390 (E_RNA) where: Base-Base interactions energy: -258.319 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.338 local terms energy: -118.098026 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.347 (S_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: 278 Temperature: 1.050000 Total energy: -387.614140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.044583 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.328 local terms energy: -131.398053 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.430 (S_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: 278 Temperature: 1.100000 Total energy: -333.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.620369 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -104.880 Base-Backbone interact. energy: 0.517 local terms energy: -113.003469 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.080 (S_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: 278 Temperature: 1.150000 Total energy: -352.335676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.335676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.395960 (E_RNA) where: Base-Base interactions energy: -243.347 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.215 local terms energy: -108.833789 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.060 (S_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: 278 Temperature: 1.200000 Total energy: -333.330206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.330206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.759455 (E_RNA) where: Base-Base interactions energy: -220.065 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.534 local terms energy: -113.160586 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.429 (S_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: 278 Temperature: 1.250000 Total energy: -319.771996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.771996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.818782 (E_RNA) where: Base-Base interactions energy: -209.934 where: short stacking energy: -94.070 Base-Backbone interact. energy: -0.731 local terms energy: -109.154733 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.047 (S_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: 278 Temperature: 1.300000 Total energy: -301.152071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.152071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196495 (E_RNA) where: Base-Base interactions energy: -194.554 where: short stacking energy: -89.053 Base-Backbone interact. energy: 1.254 local terms energy: -107.896215 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.044 (S_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: -286.535882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.535882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.860291 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.903 local terms energy: -100.366548 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.324 (S_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: 279 Temperature: 0.900000 Total energy: -414.440255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.440255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.588316 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -124.985 Base-Backbone interact. energy: 0.332 local terms energy: -133.888317 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.148 (S_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: 279 Temperature: 0.950000 Total energy: -396.145057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.145057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520278 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.501 local terms energy: -117.132153 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.375 (S_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: -401.819092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.819092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.825014 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -132.553 Base-Backbone interact. energy: -1.697 local terms energy: -135.031323 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.006 (S_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: 279 Temperature: 1.050000 Total energy: -385.631429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.631429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798643 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -128.077 Base-Backbone interact. energy: -0.191 local terms energy: -115.047311 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.167 (S_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: 279 Temperature: 1.100000 Total energy: -344.626988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.650787 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.364 local terms energy: -113.346379 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -338.440455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.716611 (E_RNA) where: Base-Base interactions energy: -224.029 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.022 local terms energy: -114.665800 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.276 (S_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: 279 Temperature: 1.200000 Total energy: -332.804267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.804267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.918139 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.422 local terms energy: -116.252265 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 2.114 (S_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: 279 Temperature: 1.250000 Total energy: -330.046745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.461424 (E_RNA) where: Base-Base interactions energy: -220.562 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.664 local terms energy: -109.234780 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.415 (S_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: 279 Temperature: 1.300000 Total energy: -274.034004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.034004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.804216 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -75.524 Base-Backbone interact. energy: -1.636 local terms energy: -97.098943 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.770 (S_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: -301.376072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.376072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.768596 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -105.706 Base-Backbone interact. energy: 1.552 local terms energy: -82.580295 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.393 (S_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: 280 Temperature: 0.900000 Total energy: -412.214874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.214874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.231987 (E_RNA) where: Base-Base interactions energy: -284.146 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.002 local terms energy: -128.083889 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.017 (S_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: 280 Temperature: 0.950000 Total energy: -397.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.109202 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.036 local terms energy: -128.965339 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.053 (S_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: 280 Temperature: 1.000000 Total energy: -391.768154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869495 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.139 local terms energy: -126.050611 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -385.392475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.486463 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -116.839 Base-Backbone interact. energy: -0.305 local terms energy: -124.840926 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.094 (S_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: 280 Temperature: 1.100000 Total energy: -374.260570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.260570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.359735 (E_RNA) where: Base-Base interactions energy: -250.711 where: short stacking energy: -118.276 Base-Backbone interact. energy: 2.298 local terms energy: -125.946588 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.099 (S_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: -337.040268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.273067 (E_RNA) where: Base-Base interactions energy: -225.325 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.530 local terms energy: -111.417758 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.233 (S_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: 280 Temperature: 1.200000 Total energy: -318.009268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.009268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.720576 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.295 local terms energy: -114.748883 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.711 (S_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: 280 Temperature: 1.250000 Total energy: -321.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.897420 (E_RNA) where: Base-Base interactions energy: -219.456 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.362 local terms energy: -102.079041 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.059 (S_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: 280 Temperature: 1.300000 Total energy: -304.183186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.183186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.506735 (E_RNA) where: Base-Base interactions energy: -195.705 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.098 local terms energy: -108.704367 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.324 (S_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: 280 Temperature: 1.350000 Total energy: -273.048674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.048674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.823526 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.232 local terms energy: -100.279019 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 1.775 (S_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: 281 Temperature: 0.900000 Total energy: -409.058488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.169822 (E_RNA) where: Base-Base interactions energy: -274.458 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.016 local terms energy: -134.696098 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.111 (S_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: 281 Temperature: 0.950000 Total energy: -401.817353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.817353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.817353 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.287 local terms energy: -123.230766 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -384.610187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.610187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773621 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.095 local terms energy: -118.855510 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.163 (S_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: 281 Temperature: 1.050000 Total energy: -387.081981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263702 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -127.102 Base-Backbone interact. energy: -1.533 local terms energy: -117.199961 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.182 (S_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: 281 Temperature: 1.100000 Total energy: -386.088141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.088141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.315840 (E_RNA) where: Base-Base interactions energy: -265.037 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.265 local terms energy: -121.014370 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.228 (S_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: 281 Temperature: 1.150000 Total energy: -342.821718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.821718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.990741 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.238 local terms energy: -107.386760 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.169 (S_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: -329.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.723657 (E_RNA) where: Base-Base interactions energy: -224.177 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.243 local terms energy: -105.304207 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.144 (S_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: 281 Temperature: 1.250000 Total energy: -321.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.405316 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -96.447 Base-Backbone interact. energy: 0.761 local terms energy: -106.188108 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.415 (S_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: 281 Temperature: 1.300000 Total energy: -292.478676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.478676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.446354 (E_RNA) where: Base-Base interactions energy: -190.516 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.537 local terms energy: -102.393298 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.968 (S_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: 281 Temperature: 1.350000 Total energy: -294.817001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.817001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.126546 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -101.222 Base-Backbone interact. energy: 0.173 local terms energy: -87.628782 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -10.593 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.310 (S_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: 282 Temperature: 0.900000 Total energy: -400.766466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.786304 (E_RNA) where: Base-Base interactions energy: -272.652 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.686 local terms energy: -127.448126 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.020 (S_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: 282 Temperature: 0.950000 Total energy: -388.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028900 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.313 local terms energy: -124.649588 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.151 (S_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: 282 Temperature: 1.000000 Total energy: -393.162107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.162107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.179944 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -123.051 Base-Backbone interact. energy: -1.425 local terms energy: -132.638894 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.018 (S_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: 282 Temperature: 1.050000 Total energy: -372.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288733 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.076 local terms energy: -127.064433 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.103 (S_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: 282 Temperature: 1.100000 Total energy: -376.814501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949525 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.340 local terms energy: -115.749402 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -344.341888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341888 (E_RNA) where: Base-Base interactions energy: -225.056 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.276 local terms energy: -119.010500 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -328.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.859611 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.122 local terms energy: -114.914079 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.179 (S_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: -313.042505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.196902 (E_RNA) where: Base-Base interactions energy: -204.510 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.700 local terms energy: -107.987428 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.154 (S_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: -275.624753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.624753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.145544 (E_RNA) where: Base-Base interactions energy: -173.801 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.339 local terms energy: -102.005504 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.521 (S_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: -290.844760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.844760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.163911 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.845 local terms energy: -98.605114 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.319 (S_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: 283 Temperature: 0.900000 Total energy: -411.925777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.925777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925777 (E_RNA) where: Base-Base interactions energy: -274.920 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.106 local terms energy: -136.899571 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.917 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -405.207081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.207081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.223978 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -128.146 Base-Backbone interact. energy: -1.025 local terms energy: -136.373360 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.017 (S_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: 283 Temperature: 1.000000 Total energy: -367.092371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.092371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.156460 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.997 local terms energy: -118.408361 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.064 (S_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: 283 Temperature: 1.050000 Total energy: -369.417613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.417613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.602376 (E_RNA) where: Base-Base interactions energy: -251.776 where: short stacking energy: -122.247 Base-Backbone interact. energy: -0.381 local terms energy: -117.445480 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.185 (S_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: 283 Temperature: 1.100000 Total energy: -360.988198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.988198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.063201 (E_RNA) where: Base-Base interactions energy: -239.623 where: short stacking energy: -110.791 Base-Backbone interact. energy: -1.904 local terms energy: -119.536674 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -351.067721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.067721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318518 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -119.305 Base-Backbone interact. energy: -1.264 local terms energy: -117.023642 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.251 (S_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: 283 Temperature: 1.200000 Total energy: -335.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.205793 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.003 local terms energy: -112.606802 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.083 (S_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: 283 Temperature: 1.250000 Total energy: -311.454108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.454108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.996525 (E_RNA) where: Base-Base interactions energy: -211.729 where: short stacking energy: -111.122 Base-Backbone interact. energy: 1.186 local terms energy: -101.453313 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.542 (S_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: -277.246899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.246899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.937205 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.152 local terms energy: -102.015073 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 1.690 (S_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: -295.497849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.497849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770124 (E_RNA) where: Base-Base interactions energy: -184.055 where: short stacking energy: -91.126 Base-Backbone interact. energy: -1.536 local terms energy: -110.179721 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.272 (S_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: -398.823050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.824514 (E_RNA) where: Base-Base interactions energy: -270.412 where: short stacking energy: -132.652 Base-Backbone interact. energy: -0.639 local terms energy: -127.773413 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -400.302791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.302791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.363384 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.087 local terms energy: -132.241013 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.061 (S_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: 284 Temperature: 1.000000 Total energy: -370.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.708688 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.005 local terms energy: -120.372887 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.196 (S_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: 284 Temperature: 1.050000 Total energy: -368.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.445540 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.944 local terms energy: -120.314762 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.022 (S_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: 284 Temperature: 1.100000 Total energy: -359.051772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.051772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215338 (E_RNA) where: Base-Base interactions energy: -241.186 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.295 local terms energy: -117.734385 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.164 (S_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: 284 Temperature: 1.150000 Total energy: -318.108603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.108603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197346 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.113 local terms energy: -109.143916 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.089 (S_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: 284 Temperature: 1.200000 Total energy: -309.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403816 (E_RNA) where: Base-Base interactions energy: -209.320 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.014 local terms energy: -100.069858 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.190 (S_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: 284 Temperature: 1.250000 Total energy: -336.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.341083 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.349 local terms energy: -104.495772 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -8.172 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.120 (S_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: 284 Temperature: 1.300000 Total energy: -320.910692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.910692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.093068 (E_RNA) where: Base-Base interactions energy: -212.801 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.278 local terms energy: -108.013718 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.182 (S_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: 284 Temperature: 1.350000 Total energy: -261.307426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.307426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.837519 (E_RNA) where: Base-Base interactions energy: -168.086 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.357 local terms energy: -93.394580 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.530 (S_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: -410.977050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.977050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.000377 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.032 local terms energy: -115.062958 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -407.481779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.481779 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.235 local terms energy: -134.825557 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.328 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -367.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.888094 (E_RNA) where: Base-Base interactions energy: -239.233 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.160 local terms energy: -128.495004 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -370.817916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978429 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.771 local terms energy: -120.563448 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.161 (S_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: 285 Temperature: 1.100000 Total energy: -351.330338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.330338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.370384 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -107.177 Base-Backbone interact. energy: -1.493 local terms energy: -117.400281 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.040 (S_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: 285 Temperature: 1.150000 Total energy: -329.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.723419 (E_RNA) where: Base-Base interactions energy: -213.979 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.241 local terms energy: -115.503238 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.114 (S_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: 285 Temperature: 1.200000 Total energy: -274.599812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.686999 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.018 local terms energy: -94.009820 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 2.087 (S_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: 285 Temperature: 1.250000 Total energy: -332.418630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622250 (E_RNA) where: Base-Base interactions energy: -219.539 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.098 local terms energy: -112.985361 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.204 (S_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: 285 Temperature: 1.300000 Total energy: -289.751548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.751548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.085825 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.508 local terms energy: -95.881773 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.334 (S_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: 285 Temperature: 1.350000 Total energy: -309.111884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.111884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307204 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -96.520 Base-Backbone interact. energy: -1.015 local terms energy: -97.680114 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 1.195 (S_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: 286 Temperature: 0.900000 Total energy: -407.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.916922 (E_RNA) where: Base-Base interactions energy: -268.216 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.212 local terms energy: -139.488992 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.090 (S_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: 286 Temperature: 0.950000 Total energy: -401.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.968333 (E_RNA) where: Base-Base interactions energy: -272.122 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.101 local terms energy: -129.745331 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.014 (S_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: 286 Temperature: 1.000000 Total energy: -371.671617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.696618 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.343 local terms energy: -124.916235 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.025 (S_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: 286 Temperature: 1.050000 Total energy: -399.363310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.363310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.417318 (E_RNA) where: Base-Base interactions energy: -272.797 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.907 local terms energy: -125.714119 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -340.678041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.678041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.678041 (E_RNA) where: Base-Base interactions energy: -232.834 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.169 local terms energy: -107.675082 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -28.296 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -369.244309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442445 (E_RNA) where: Base-Base interactions energy: -251.118 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.588 local terms energy: -117.736808 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -319.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.340521 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.451 local terms energy: -103.985577 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.253 (S_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: 286 Temperature: 1.250000 Total energy: -280.148429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.148429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946612 (E_RNA) where: Base-Base interactions energy: -183.783 where: short stacking energy: -83.021 Base-Backbone interact. energy: -1.498 local terms energy: -97.665815 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 2.798 (S_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: 286 Temperature: 1.300000 Total energy: -268.421840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.421840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.601144 (E_RNA) where: Base-Base interactions energy: -184.316 where: short stacking energy: -77.611 Base-Backbone interact. energy: 0.285 local terms energy: -84.570192 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.179 (S_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: 286 Temperature: 1.350000 Total energy: -287.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.260926 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.545 local terms energy: -91.906523 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.789 (S_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: 287 Temperature: 0.900000 Total energy: -407.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.821436 (E_RNA) where: Base-Base interactions energy: -274.872 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.133 local terms energy: -132.816889 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.027 (S_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: 287 Temperature: 0.950000 Total energy: -388.599750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.599750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711236 (E_RNA) where: Base-Base interactions energy: -265.369 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.641 local terms energy: -122.701580 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.111 (S_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: 287 Temperature: 1.000000 Total energy: -394.995595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.262103 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.009 local terms energy: -134.084844 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.267 (S_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: 287 Temperature: 1.050000 Total energy: -369.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986567 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.008 local terms energy: -116.515675 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.363 (S_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: 287 Temperature: 1.100000 Total energy: -378.710452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854924 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.261 local terms energy: -125.125657 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.144 (S_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: 287 Temperature: 1.150000 Total energy: -311.518297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.518297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685852 (E_RNA) where: Base-Base interactions energy: -202.812 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.245 local terms energy: -108.629301 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.168 (S_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: 287 Temperature: 1.200000 Total energy: -350.017333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.017333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.077565 (E_RNA) where: Base-Base interactions energy: -236.111 where: short stacking energy: -107.670 Base-Backbone interact. energy: 0.109 local terms energy: -114.075528 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -342.673683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.673683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.751186 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -115.824 Base-Backbone interact. energy: 0.310 local terms energy: -108.164960 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -287.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.056375 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.560 local terms energy: -99.932072 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -23.038 Dist. restrs. and SS energy: 0.232 (S_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: 287 Temperature: 1.350000 Total energy: -302.129399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.129399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.281406 (E_RNA) where: Base-Base interactions energy: -192.083 where: short stacking energy: -83.822 Base-Backbone interact. energy: -1.006 local terms energy: -109.191963 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.152 (S_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: 288 Temperature: 0.900000 Total energy: -403.415262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.473730 (E_RNA) where: Base-Base interactions energy: -275.934 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.112 local terms energy: -127.427999 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.058 (S_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: -391.732748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.890860 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.256 local terms energy: -128.333915 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -388.194139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.233762 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.589 local terms energy: -131.680819 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.040 (S_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: 288 Temperature: 1.050000 Total energy: -360.858418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.858418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.876961 (E_RNA) where: Base-Base interactions energy: -237.759 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.092 local terms energy: -123.026485 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.019 (S_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: 288 Temperature: 1.100000 Total energy: -340.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.129552 (E_RNA) where: Base-Base interactions energy: -235.733 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.143 local terms energy: -105.253558 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.166 (S_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: 288 Temperature: 1.150000 Total energy: -350.727739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998337 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.020 local terms energy: -113.939509 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -336.580324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.850096 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -97.521 Base-Backbone interact. energy: -1.203 local terms energy: -103.355732 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -324.339387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.339387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.496508 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.342 local terms energy: -103.055734 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.157 (S_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: 288 Temperature: 1.300000 Total energy: -303.903423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.903423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.903423 (E_RNA) where: Base-Base interactions energy: -202.063 where: short stacking energy: -91.336 Base-Backbone interact. energy: -1.504 local terms energy: -100.335878 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -295.119943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.119943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.868545 (E_RNA) where: Base-Base interactions energy: -190.464 where: short stacking energy: -76.707 Base-Backbone interact. energy: -2.213 local terms energy: -103.191866 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.749 (S_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: 289 Temperature: 0.900000 Total energy: -411.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.082605 (E_RNA) where: Base-Base interactions energy: -267.100 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.496 local terms energy: -144.487219 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.223 (S_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: 289 Temperature: 0.950000 Total energy: -411.322697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.322697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.472635 (E_RNA) where: Base-Base interactions energy: -275.400 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.001 local terms energy: -136.072096 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.150 (S_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: -371.946474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.946474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958709 (E_RNA) where: Base-Base interactions energy: -248.407 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.076 local terms energy: -123.475850 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.012 (S_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: 289 Temperature: 1.050000 Total energy: -351.859699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.859699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.958217 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.532 local terms energy: -123.416252 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.099 (S_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: 289 Temperature: 1.100000 Total energy: -335.534733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.735861 (E_RNA) where: Base-Base interactions energy: -222.476 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.465 local terms energy: -112.794564 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.201 (S_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: 289 Temperature: 1.150000 Total energy: -323.438038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.438038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451202 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -94.202 Base-Backbone interact. energy: -0.265 local terms energy: -102.817563 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.013 (S_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: 289 Temperature: 1.200000 Total energy: -307.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625303 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -98.174 Base-Backbone interact. energy: 0.007 local terms energy: -108.078872 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.151 (S_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: 289 Temperature: 1.250000 Total energy: -292.844302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.844302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920342 (E_RNA) where: Base-Base interactions energy: -192.788 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.137 local terms energy: -99.995093 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.076 (S_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: 289 Temperature: 1.300000 Total energy: -302.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.819167 (E_RNA) where: Base-Base interactions energy: -200.667 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.780 local terms energy: -101.372178 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -299.851180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.851180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161007 (E_RNA) where: Base-Base interactions energy: -192.751 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.258 local terms energy: -107.151506 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.310 (S_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: 290 Temperature: 0.900000 Total energy: -405.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.831375 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -122.085 Base-Backbone interact. energy: -0.286 local terms energy: -131.187841 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -401.584254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634241 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -128.824 Base-Backbone interact. energy: -1.551 local terms energy: -135.935611 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.050 (S_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: 290 Temperature: 1.000000 Total energy: -371.992217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.992217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.040537 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.878 local terms energy: -123.737259 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -367.676631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812795 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.101 local terms energy: -116.175955 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.136 (S_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: 290 Temperature: 1.100000 Total energy: -359.970954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.970954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990793 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.829 local terms energy: -124.022716 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.020 (S_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: 290 Temperature: 1.150000 Total energy: -327.757504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809656 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -94.482 Base-Backbone interact. energy: -2.353 local terms energy: -103.177991 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.052 (S_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: 290 Temperature: 1.200000 Total energy: -329.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.957940 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.630 local terms energy: -103.603163 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.094 (S_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: 290 Temperature: 1.250000 Total energy: -310.741679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708831 (E_RNA) where: Base-Base interactions energy: -205.702 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.889 local terms energy: -105.118025 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.967 (S_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: 290 Temperature: 1.300000 Total energy: -302.022865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.022865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.168030 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -94.770 Base-Backbone interact. energy: -0.251 local terms energy: -90.464326 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.145 (S_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: 290 Temperature: 1.350000 Total energy: -291.448728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.448728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.658711 (E_RNA) where: Base-Base interactions energy: -189.595 where: short stacking energy: -88.143 Base-Backbone interact. energy: -0.143 local terms energy: -101.920908 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.210 (S_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: 291 Temperature: 0.900000 Total energy: -406.335594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.335594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.579380 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.035 local terms energy: -128.663483 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.244 (S_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: 291 Temperature: 0.950000 Total energy: -397.735291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.735291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799483 (E_RNA) where: Base-Base interactions energy: -269.556 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.787 local terms energy: -127.456102 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.064 (S_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: 291 Temperature: 1.000000 Total energy: -396.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138938 (E_RNA) where: Base-Base interactions energy: -272.250 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.257 local terms energy: -123.631827 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -385.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.347876 (E_RNA) where: Base-Base interactions energy: -254.637 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.014 local terms energy: -130.697698 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.117 (S_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: 291 Temperature: 1.100000 Total energy: -366.617333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.617333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.247769 (E_RNA) where: Base-Base interactions energy: -247.927 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.079 local terms energy: -119.241481 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.630 (S_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: 291 Temperature: 1.150000 Total energy: -363.101858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.198602 (E_RNA) where: Base-Base interactions energy: -245.065 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.352 local terms energy: -117.781633 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -326.134229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.134229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166091 (E_RNA) where: Base-Base interactions energy: -207.789 where: short stacking energy: -103.048 Base-Backbone interact. energy: -1.244 local terms energy: -117.133153 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.032 (S_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: 291 Temperature: 1.250000 Total energy: -302.021108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.021108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.313265 (E_RNA) where: Base-Base interactions energy: -188.894 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.692 local terms energy: -112.727293 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.292 (S_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: 291 Temperature: 1.300000 Total energy: -301.065440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.065440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.157347 (E_RNA) where: Base-Base interactions energy: -199.207 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.637 local terms energy: -101.313150 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.092 (S_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: 291 Temperature: 1.350000 Total energy: -288.332890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.332890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.908343 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.086 local terms energy: -91.006105 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 1.575 (S_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: 292 Temperature: 0.900000 Total energy: -407.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.477835 (E_RNA) where: Base-Base interactions energy: -271.152 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.814 local terms energy: -135.512041 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -400.284977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.284977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357904 (E_RNA) where: Base-Base interactions energy: -272.117 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.001 local terms energy: -128.239340 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.073 (S_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: 292 Temperature: 1.000000 Total energy: -397.030471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.030471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.206673 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.311 local terms energy: -135.377000 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.176 (S_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: 292 Temperature: 1.050000 Total energy: -389.870748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.870748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888416 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -126.560 Base-Backbone interact. energy: -0.156 local terms energy: -129.457184 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.018 (S_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: 292 Temperature: 1.100000 Total energy: -354.889379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.889379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.049313 (E_RNA) where: Base-Base interactions energy: -247.632 where: short stacking energy: -108.719 Base-Backbone interact. energy: 1.303 local terms energy: -108.720044 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.160 (S_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: 292 Temperature: 1.150000 Total energy: -352.724058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.352194 (E_RNA) where: Base-Base interactions energy: -244.644 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.026 local terms energy: -108.682927 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.628 (S_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: 292 Temperature: 1.200000 Total energy: -336.706646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.706646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.718715 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.048 local terms energy: -119.501736 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -338.500626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.500626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696590 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -107.207 Base-Backbone interact. energy: 0.129 local terms energy: -117.839811 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.196 (S_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: 292 Temperature: 1.300000 Total energy: -289.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.784800 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -86.349 Base-Backbone interact. energy: -0.101 local terms energy: -101.692114 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 3.756 (S_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: 292 Temperature: 1.350000 Total energy: -290.167685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.167685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.400776 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -88.919 Base-Backbone interact. energy: 0.865 local terms energy: -96.412275 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.233 (S_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: 293 Temperature: 0.900000 Total energy: -409.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.461641 (E_RNA) where: Base-Base interactions energy: -270.700 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.122 local terms energy: -138.639088 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.165 (S_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: 293 Temperature: 0.950000 Total energy: -404.879644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.879644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969928 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.007 local terms energy: -133.885641 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.090 (S_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: 293 Temperature: 1.000000 Total energy: -395.591395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.591395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.620987 (E_RNA) where: Base-Base interactions energy: -266.835 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.299 local terms energy: -128.487092 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.030 (S_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: 293 Temperature: 1.050000 Total energy: -381.552778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.552778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597899 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.043 local terms energy: -129.258939 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -348.379977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.379977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.465636 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.180 local terms energy: -116.552729 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.086 (S_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: 293 Temperature: 1.150000 Total energy: -327.013051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.472773 (E_RNA) where: Base-Base interactions energy: -216.804 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.294 local terms energy: -110.374601 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.460 (S_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: -327.244089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.244089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.678693 (E_RNA) where: Base-Base interactions energy: -220.513 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.003 local terms energy: -107.163313 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -303.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065881 (E_RNA) where: Base-Base interactions energy: -194.157 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.164 local terms energy: -109.745461 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.338 (S_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: 293 Temperature: 1.300000 Total energy: -291.722669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.722669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.837423 (E_RNA) where: Base-Base interactions energy: -188.607 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.575 local terms energy: -102.655948 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.115 (S_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: 293 Temperature: 1.350000 Total energy: -283.607244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.607244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.811316 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -84.067 Base-Backbone interact. energy: 2.099 local terms energy: -99.732356 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.204 (S_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: 294 Temperature: 0.900000 Total energy: -398.964221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.062854 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.794 local terms energy: -132.805302 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.099 (S_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: 294 Temperature: 0.950000 Total energy: -393.604908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.604908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.628193 (E_RNA) where: Base-Base interactions energy: -261.507 where: short stacking energy: -126.333 Base-Backbone interact. energy: -1.335 local terms energy: -130.786125 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.023 (S_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: 294 Temperature: 1.000000 Total energy: -384.689313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.689313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.789831 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -124.760 Base-Backbone interact. energy: -0.001 local terms energy: -118.746045 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -370.259546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344029 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.617 local terms energy: -112.345182 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -347.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636103 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.493 local terms energy: -110.393250 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.038 (S_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: 294 Temperature: 1.150000 Total energy: -350.359678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.359678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.472624 (E_RNA) where: Base-Base interactions energy: -234.678 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.141 local terms energy: -115.653440 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.113 (S_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: 294 Temperature: 1.200000 Total energy: -314.548372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.548372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594655 (E_RNA) where: Base-Base interactions energy: -201.386 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.671 local terms energy: -112.537071 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -317.317736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.317736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.344680 (E_RNA) where: Base-Base interactions energy: -210.031 where: short stacking energy: -108.935 Base-Backbone interact. energy: -1.016 local terms energy: -106.297242 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.027 (S_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: 294 Temperature: 1.300000 Total energy: -315.263225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.263225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.481544 (E_RNA) where: Base-Base interactions energy: -199.838 where: short stacking energy: -91.909 Base-Backbone interact. energy: -0.015 local terms energy: -115.628598 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -280.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.566421 (E_RNA) where: Base-Base interactions energy: -187.416 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.652 local terms energy: -92.497876 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.378 (S_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: 295 Temperature: 0.900000 Total energy: -401.561890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.561890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.733700 (E_RNA) where: Base-Base interactions energy: -265.310 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.336 local terms energy: -136.087847 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.172 (S_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: 295 Temperature: 0.950000 Total energy: -391.514207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.797263 (E_RNA) where: Base-Base interactions energy: -257.354 where: short stacking energy: -124.316 Base-Backbone interact. energy: -2.191 local terms energy: -132.252351 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.283 (S_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: 295 Temperature: 1.000000 Total energy: -393.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.049344 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.893 local terms energy: -127.176108 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -361.147659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.147659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.235408 (E_RNA) where: Base-Base interactions energy: -234.924 where: short stacking energy: -120.446 Base-Backbone interact. energy: 1.192 local terms energy: -127.503629 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -358.427979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.427979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552762 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.178 local terms energy: -112.881331 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.125 (S_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: 295 Temperature: 1.150000 Total energy: -357.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493033 (E_RNA) where: Base-Base interactions energy: -250.148 where: short stacking energy: -107.714 Base-Backbone interact. energy: 0.374 local terms energy: -107.719450 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.165 (S_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: 295 Temperature: 1.200000 Total energy: -326.149132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.149132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.215242 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -95.917 Base-Backbone interact. energy: -0.147 local terms energy: -112.194330 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -311.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.415497 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -106.034 Base-Backbone interact. energy: -1.812 local terms energy: -103.050149 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.165 (S_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: 295 Temperature: 1.300000 Total energy: -296.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.220882 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -89.160 Base-Backbone interact. energy: -0.163 local terms energy: -98.156994 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -276.274030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.536773 (E_RNA) where: Base-Base interactions energy: -178.119 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.329 local terms energy: -98.088734 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.263 (S_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: 296 Temperature: 0.900000 Total energy: -409.391977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417341 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.017 local terms energy: -137.380233 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.025 (S_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: 296 Temperature: 0.950000 Total energy: -396.553903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.553903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661446 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.253 local terms energy: -132.425952 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.108 (S_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: 296 Temperature: 1.000000 Total energy: -392.409761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.466570 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.004 local terms energy: -130.564770 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -370.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.865188 (E_RNA) where: Base-Base interactions energy: -251.584 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.283 local terms energy: -118.997580 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -379.677768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.677768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.864820 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.635 local terms energy: -127.325801 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -320.617446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.617446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102973 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.092 local terms energy: -103.636998 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 1.486 (S_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: 296 Temperature: 1.200000 Total energy: -308.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.918640 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.156 local terms energy: -109.203177 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.362 (S_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: 296 Temperature: 1.250000 Total energy: -307.587366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.587366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.681476 (E_RNA) where: Base-Base interactions energy: -204.728 where: short stacking energy: -94.675 Base-Backbone interact. energy: -1.415 local terms energy: -101.538190 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.094 (S_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: 296 Temperature: 1.300000 Total energy: -311.080614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.080614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.336357 (E_RNA) where: Base-Base interactions energy: -203.345 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.990 local terms energy: -107.001434 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.256 (S_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: 296 Temperature: 1.350000 Total energy: -281.736214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.736214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.213296 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.160 local terms energy: -82.910970 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.477 (S_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: 297 Temperature: 0.900000 Total energy: -411.342887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.342887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670333 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -129.662 Base-Backbone interact. energy: -1.406 local terms energy: -141.987886 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.327 (S_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: -401.409472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.479542 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -121.558 Base-Backbone interact. energy: -1.108 local terms energy: -129.731947 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.070 (S_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: 297 Temperature: 1.000000 Total energy: -394.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662892 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.070 local terms energy: -130.309716 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -394.393998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.393998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393998 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -122.204 Base-Backbone interact. energy: 0.524 local terms energy: -127.718349 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -36.314 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -384.711178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.859194 (E_RNA) where: Base-Base interactions energy: -258.320 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.001 local terms energy: -126.538457 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -341.981738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.981738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.030615 (E_RNA) where: Base-Base interactions energy: -230.947 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.462 local terms energy: -110.621972 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.049 (S_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: 297 Temperature: 1.200000 Total energy: -325.428324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.428324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.007605 (E_RNA) where: Base-Base interactions energy: -221.030 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.053 local terms energy: -105.924478 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 1.579 (S_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: 297 Temperature: 1.250000 Total energy: -288.775922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.908219 (E_RNA) where: Base-Base interactions energy: -192.935 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.196 local terms energy: -95.777498 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.132 (S_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: 297 Temperature: 1.300000 Total energy: -341.942563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.027859 (E_RNA) where: Base-Base interactions energy: -226.440 where: short stacking energy: -100.956 Base-Backbone interact. energy: -0.469 local terms energy: -115.118952 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.085 (S_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: 297 Temperature: 1.350000 Total energy: -300.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.690004 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -90.889 Base-Backbone interact. energy: -1.019 local terms energy: -83.880323 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.097 (S_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: 298 Temperature: 0.900000 Total energy: -406.338659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.353416 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.932 local terms energy: -139.203242 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.015 (S_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: -391.976322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.976322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.090065 (E_RNA) where: Base-Base interactions energy: -267.872 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.767 local terms energy: -123.451005 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.114 (S_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: 298 Temperature: 1.000000 Total energy: -395.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.263346 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.120 local terms energy: -132.370867 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.091 (S_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: 298 Temperature: 1.050000 Total energy: -380.609567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.609567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804672 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.129 local terms energy: -125.800310 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -370.275098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.275098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436052 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -123.673 Base-Backbone interact. energy: 0.348 local terms energy: -112.633985 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.161 (S_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: 298 Temperature: 1.150000 Total energy: -342.876104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.876104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.616451 (E_RNA) where: Base-Base interactions energy: -223.389 where: short stacking energy: -95.473 Base-Backbone interact. energy: -1.094 local terms energy: -119.133968 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.740 (S_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: 298 Temperature: 1.200000 Total energy: -349.466842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.466842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.592597 (E_RNA) where: Base-Base interactions energy: -223.987 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.089 local terms energy: -125.516862 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.126 (S_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: 298 Temperature: 1.250000 Total energy: -298.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.471892 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.145 local terms energy: -103.069252 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.483 (S_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: 298 Temperature: 1.300000 Total energy: -313.810386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.099972 (E_RNA) where: Base-Base interactions energy: -202.009 where: short stacking energy: -98.944 Base-Backbone interact. energy: -0.669 local terms energy: -111.422751 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.290 (S_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: 298 Temperature: 1.350000 Total energy: -294.556757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780555 (E_RNA) where: Base-Base interactions energy: -189.678 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.960 local terms energy: -104.142859 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.224 (S_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: 299 Temperature: 0.900000 Total energy: -404.486635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.486635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.559615 (E_RNA) where: Base-Base interactions energy: -270.880 where: short stacking energy: -131.183 Base-Backbone interact. energy: 0.281 local terms energy: -133.960569 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.073 (S_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: 299 Temperature: 0.950000 Total energy: -392.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.384998 (E_RNA) where: Base-Base interactions energy: -272.141 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.013 local terms energy: -120.230848 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.020 (S_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: -369.460542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.460542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.516098 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -128.068 Base-Backbone interact. energy: 1.311 local terms energy: -119.309122 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.056 (S_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: 299 Temperature: 1.050000 Total energy: -387.588027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.588027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.602975 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -117.334 Base-Backbone interact. energy: -0.801 local terms energy: -124.697394 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -362.210135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.210135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.354053 (E_RNA) where: Base-Base interactions energy: -234.001 where: short stacking energy: -114.497 Base-Backbone interact. energy: -1.499 local terms energy: -126.853845 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -349.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166899 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.933 local terms energy: -114.281604 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.582 (S_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: 299 Temperature: 1.200000 Total energy: -348.308579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.308579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.359108 (E_RNA) where: Base-Base interactions energy: -239.185 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.447 local terms energy: -109.726518 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 1.051 (S_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: 299 Temperature: 1.250000 Total energy: -305.366026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.366026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.448078 (E_RNA) where: Base-Base interactions energy: -201.783 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.008 local terms energy: -103.656917 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -288.556953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.518400 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.153 local terms energy: -86.014637 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.961 (S_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: 299 Temperature: 1.350000 Total energy: -306.767892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.767892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.969347 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.345 local terms energy: -104.905672 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.201 (S_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: 300 Temperature: 0.900000 Total energy: -408.908415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.908415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917243 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.601 local terms energy: -133.029881 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.009 (S_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: 300 Temperature: 0.950000 Total energy: -392.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.452028 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.658 local terms energy: -124.621914 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.239 (S_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: 300 Temperature: 1.000000 Total energy: -386.516578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.643957 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.181 local terms energy: -125.095015 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.127 (S_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: -366.350766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.350766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456452 (E_RNA) where: Base-Base interactions energy: -250.450 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.240 local terms energy: -115.767047 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -370.061309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.102386 (E_RNA) where: Base-Base interactions energy: -248.893 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.658 local terms energy: -120.550864 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -353.553459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.553459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.203376 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.825 local terms energy: -110.746797 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -329.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351823 (E_RNA) where: Base-Base interactions energy: -221.813 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.030 local terms energy: -108.509358 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -343.209373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.530600 (E_RNA) where: Base-Base interactions energy: -234.506 where: short stacking energy: -104.860 Base-Backbone interact. energy: -0.043 local terms energy: -108.981440 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -301.466382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.466382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.705828 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -100.755 Base-Backbone interact. energy: 0.942 local terms energy: -89.425456 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.239 (S_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: 300 Temperature: 1.350000 Total energy: -277.804662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.804662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.127757 (E_RNA) where: Base-Base interactions energy: -178.554 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.113 local terms energy: -99.460715 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.323 (S_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: 301 Temperature: 0.900000 Total energy: -410.619999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.619999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.753675 (E_RNA) where: Base-Base interactions energy: -274.286 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.296 local terms energy: -136.171591 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.134 (S_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: 301 Temperature: 0.950000 Total energy: -397.705719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.705719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.833597 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.634 local terms energy: -122.808054 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.128 (S_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: 301 Temperature: 1.000000 Total energy: -387.276576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.276576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325134 (E_RNA) where: Base-Base interactions energy: -254.694 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.728 local terms energy: -131.903689 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.049 (S_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: 301 Temperature: 1.050000 Total energy: -383.652231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.652231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231576 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.125 local terms energy: -122.251583 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.579 (S_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: 301 Temperature: 1.100000 Total energy: -375.378766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.378766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518070 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -117.846 Base-Backbone interact. energy: 0.298 local terms energy: -124.572259 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -344.328400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.328400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.774972 (E_RNA) where: Base-Base interactions energy: -222.694 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.226 local terms energy: -121.855064 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.447 (S_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: 301 Temperature: 1.200000 Total energy: -342.551842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.731233 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.280 local terms energy: -110.269892 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.179 (S_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: 301 Temperature: 1.250000 Total energy: -336.342782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.342782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.487236 (E_RNA) where: Base-Base interactions energy: -223.283 where: short stacking energy: -106.411 Base-Backbone interact. energy: 0.194 local terms energy: -113.398747 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.144 (S_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: 301 Temperature: 1.300000 Total energy: -332.403153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.403153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.792458 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -103.717 Base-Backbone interact. energy: -1.032 local terms energy: -108.707214 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.389 (S_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: 301 Temperature: 1.350000 Total energy: -272.029749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.029749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.405988 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -81.045 Base-Backbone interact. energy: -0.632 local terms energy: -83.823220 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.376 (S_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: 302 Temperature: 0.900000 Total energy: -410.995205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.995205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008762 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -128.510 Base-Backbone interact. energy: -0.408 local terms energy: -128.147394 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.014 (S_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: 302 Temperature: 0.950000 Total energy: -407.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.037839 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.530 local terms energy: -130.874463 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.051 (S_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: 302 Temperature: 1.000000 Total energy: -398.902157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.902157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.030292 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -122.977 Base-Backbone interact. energy: -1.911 local terms energy: -125.141351 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.128 (S_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: 302 Temperature: 1.050000 Total energy: -388.158404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.293628 (E_RNA) where: Base-Base interactions energy: -261.291 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.357 local terms energy: -126.645696 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.135 (S_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: -354.972370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.972370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.098890 (E_RNA) where: Base-Base interactions energy: -234.511 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.060 local terms energy: -120.528073 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -338.093937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.093937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.295591 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -107.351 Base-Backbone interact. energy: -1.903 local terms energy: -116.474745 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -331.775876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.995227 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -102.166 Base-Backbone interact. energy: 3.500 local terms energy: -111.650187 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.219 (S_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: 302 Temperature: 1.250000 Total energy: -327.989261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.059851 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.352 local terms energy: -103.970826 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.071 (S_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: 302 Temperature: 1.300000 Total energy: -271.294695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.294695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903401 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.955 local terms energy: -81.821956 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.609 (S_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: 302 Temperature: 1.350000 Total energy: -286.899113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.899113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.157159 (E_RNA) where: Base-Base interactions energy: -189.017 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.657 local terms energy: -97.483410 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.258 (S_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: 303 Temperature: 0.900000 Total energy: -409.090799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.090799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.161848 (E_RNA) where: Base-Base interactions energy: -274.451 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.097 local terms energy: -134.614155 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.071 (S_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: 303 Temperature: 0.950000 Total energy: -399.253082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.253082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265505 (E_RNA) where: Base-Base interactions energy: -269.884 where: short stacking energy: -124.940 Base-Backbone interact. energy: -1.453 local terms energy: -127.928625 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.012 (S_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: -403.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.164339 (E_RNA) where: Base-Base interactions energy: -275.890 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.283 local terms energy: -126.990996 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -356.675951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.675951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.675951 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.215 local terms energy: -114.891646 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -28.188 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -376.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.417956 (E_RNA) where: Base-Base interactions energy: -246.657 where: short stacking energy: -122.800 Base-Backbone interact. energy: -0.719 local terms energy: -129.041609 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -366.037233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.037233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.161517 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.419 local terms energy: -113.203654 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.124 (S_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: 303 Temperature: 1.200000 Total energy: -360.293375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.293375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293375 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.433 local terms energy: -120.309854 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -308.557625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.557625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.681366 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.313 local terms energy: -102.721047 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.124 (S_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: 303 Temperature: 1.300000 Total energy: -274.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.522900 (E_RNA) where: Base-Base interactions energy: -186.085 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.175 local terms energy: -88.262521 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.514 (S_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: -293.557281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.007578 (E_RNA) where: Base-Base interactions energy: -196.394 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.459 local terms energy: -97.154131 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.450 (S_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: 304 Temperature: 0.900000 Total energy: -406.238169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.238169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.259706 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -133.769 Base-Backbone interact. energy: -0.288 local terms energy: -132.359889 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.022 (S_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: -393.610877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.619614 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -123.191 Base-Backbone interact. energy: -2.794 local terms energy: -135.696394 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.009 (S_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: -395.796931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.796931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.801604 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -130.663 Base-Backbone interact. energy: -0.195 local terms energy: -125.050456 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -354.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.250342 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -105.763 Base-Backbone interact. energy: -1.249 local terms energy: -116.460246 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.093 (S_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: 304 Temperature: 1.100000 Total energy: -378.022303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135876 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.503 local terms energy: -121.231883 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -330.118354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.212219 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -107.423 Base-Backbone interact. energy: 0.526 local terms energy: -113.414765 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.094 (S_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: 304 Temperature: 1.200000 Total energy: -307.050288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.050288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.384678 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.921 local terms energy: -103.153201 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.334 (S_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: 304 Temperature: 1.250000 Total energy: -312.108803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.108803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.038847 (E_RNA) where: Base-Base interactions energy: -206.326 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.097 local terms energy: -106.616359 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.930 (S_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: 304 Temperature: 1.300000 Total energy: -287.563048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.563048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.807211 (E_RNA) where: Base-Base interactions energy: -190.823 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.133 local terms energy: -96.851685 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.244 (S_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: 304 Temperature: 1.350000 Total energy: -245.597129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.597129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.968760 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -75.666 Base-Backbone interact. energy: -0.863 local terms energy: -83.689096 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 2.372 (S_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: 305 Temperature: 0.900000 Total energy: -421.305796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.472599 (E_RNA) where: Base-Base interactions energy: -283.210 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.173 local terms energy: -138.090393 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -405.331766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.372588 (E_RNA) where: Base-Base interactions energy: -272.867 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.002 local terms energy: -132.503685 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.041 (S_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: 305 Temperature: 1.000000 Total energy: -390.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874575 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.003 local terms energy: -121.391976 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.072 (S_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: 305 Temperature: 1.050000 Total energy: -370.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.481097 (E_RNA) where: Base-Base interactions energy: -243.923 where: short stacking energy: -123.518 Base-Backbone interact. energy: -0.089 local terms energy: -126.469237 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.152 (S_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: -374.003534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.075678 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.327 local terms energy: -118.431118 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -335.505663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.505663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606055 (E_RNA) where: Base-Base interactions energy: -222.377 where: short stacking energy: -107.837 Base-Backbone interact. energy: -0.138 local terms energy: -113.091530 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.100 (S_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: 305 Temperature: 1.200000 Total energy: -324.281368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.281368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.554252 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -108.469 Base-Backbone interact. energy: 0.111 local terms energy: -101.608481 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.273 (S_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: 305 Temperature: 1.250000 Total energy: -325.155504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.307914 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.659 local terms energy: -107.544239 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.152 (S_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: 305 Temperature: 1.300000 Total energy: -286.214151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.214151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.370892 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.819 local terms energy: -99.765036 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.157 (S_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: 305 Temperature: 1.350000 Total energy: -242.340058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.340058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828599 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -70.565 Base-Backbone interact. energy: -0.054 local terms energy: -86.465568 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 3.489 (S_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: 306 Temperature: 0.900000 Total energy: -412.409391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.409391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.531994 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.287 local terms energy: -137.317637 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.123 (S_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: 306 Temperature: 0.950000 Total energy: -403.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.906020 (E_RNA) where: Base-Base interactions energy: -274.056 where: short stacking energy: -132.187 Base-Backbone interact. energy: -1.001 local terms energy: -128.848610 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.133 (S_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: 306 Temperature: 1.000000 Total energy: -392.150906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323969 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.001 local terms energy: -134.542082 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -351.287905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.575424 (E_RNA) where: Base-Base interactions energy: -234.771 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.679 local terms energy: -116.125079 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.288 (S_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: -352.924208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.924208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.360464 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.243 local terms energy: -118.324846 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.436 (S_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: 306 Temperature: 1.150000 Total energy: -325.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472810 (E_RNA) where: Base-Base interactions energy: -215.762 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.447 local terms energy: -109.263631 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -315.528178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.942846 (E_RNA) where: Base-Base interactions energy: -200.526 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.465 local terms energy: -114.951753 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.415 (S_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: 306 Temperature: 1.250000 Total energy: -313.518305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.518305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.603354 (E_RNA) where: Base-Base interactions energy: -208.624 where: short stacking energy: -94.312 Base-Backbone interact. energy: -1.365 local terms energy: -103.614564 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.085 (S_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: 306 Temperature: 1.300000 Total energy: -287.497552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.497552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.578743 (E_RNA) where: Base-Base interactions energy: -206.522 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.632 local terms energy: -80.424861 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.081 (S_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: -313.865198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.865198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.095305 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -90.468 Base-Backbone interact. energy: 0.146 local terms energy: -103.016449 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.230 (S_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: 307 Temperature: 0.900000 Total energy: -410.043379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.043379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.097889 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -129.456 Base-Backbone interact. energy: 0.069 local terms energy: -141.133330 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.055 (S_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: -392.267801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.303467 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.793 local terms energy: -129.964111 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.036 (S_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: 307 Temperature: 1.000000 Total energy: -402.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.901675 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.684 local terms energy: -141.396855 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -358.412153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.644182 (E_RNA) where: Base-Base interactions energy: -244.484 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.587 local terms energy: -113.573138 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -351.426486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.426486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.494751 (E_RNA) where: Base-Base interactions energy: -237.672 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.823 local terms energy: -113.000251 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -321.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.935037 (E_RNA) where: Base-Base interactions energy: -213.720 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.024 local terms energy: -108.191298 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -338.864578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.864578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.238146 (E_RNA) where: Base-Base interactions energy: -226.455 where: short stacking energy: -110.417 Base-Backbone interact. energy: -0.140 local terms energy: -112.643417 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.374 (S_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: 307 Temperature: 1.250000 Total energy: -301.861405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.215081 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.123 local terms energy: -102.693233 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.354 (S_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: 307 Temperature: 1.300000 Total energy: -322.516418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.982971 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.359 local terms energy: -107.109293 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.467 (S_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: 307 Temperature: 1.350000 Total energy: -296.718224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.380083 (E_RNA) where: Base-Base interactions energy: -200.317 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.700 local terms energy: -96.363336 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.662 (S_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: 308 Temperature: 0.900000 Total energy: -407.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.609012 (E_RNA) where: Base-Base interactions energy: -268.272 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.304 local terms energy: -139.033082 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.157 (S_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: 308 Temperature: 0.950000 Total energy: -391.784472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.784472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.873239 (E_RNA) where: Base-Base interactions energy: -269.477 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.016 local terms energy: -122.379671 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.089 (S_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: 308 Temperature: 1.000000 Total energy: -399.078382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.078382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457984 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.002 local terms energy: -131.842804 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.380 (S_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: 308 Temperature: 1.050000 Total energy: -368.967237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105324 (E_RNA) where: Base-Base interactions energy: -245.656 where: short stacking energy: -125.384 Base-Backbone interact. energy: -0.377 local terms energy: -123.072276 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.138 (S_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: -349.354291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.354291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496105 (E_RNA) where: Base-Base interactions energy: -241.814 where: short stacking energy: -107.420 Base-Backbone interact. energy: -0.130 local terms energy: -107.552618 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.142 (S_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: 308 Temperature: 1.150000 Total energy: -344.489155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.489155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723366 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -102.851 Base-Backbone interact. energy: -1.341 local terms energy: -110.999310 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.234 (S_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: 308 Temperature: 1.200000 Total energy: -307.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.872178 (E_RNA) where: Base-Base interactions energy: -205.725 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.555 local terms energy: -101.592149 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -332.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.568433 (E_RNA) where: Base-Base interactions energy: -215.588 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.226 local terms energy: -116.754697 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.138 (S_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: 308 Temperature: 1.300000 Total energy: -318.014498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.014498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131923 (E_RNA) where: Base-Base interactions energy: -220.897 where: short stacking energy: -91.896 Base-Backbone interact. energy: 0.208 local terms energy: -97.443244 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.117 (S_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: 308 Temperature: 1.350000 Total energy: -281.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.784937 (E_RNA) where: Base-Base interactions energy: -185.315 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.062 local terms energy: -96.408214 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.226 (S_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: 309 Temperature: 0.900000 Total energy: -409.887889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.887889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.926270 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -137.803 Base-Backbone interact. energy: -1.006 local terms energy: -131.996925 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.038 (S_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: 309 Temperature: 0.950000 Total energy: -408.648873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.648873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.698383 (E_RNA) where: Base-Base interactions energy: -270.335 where: short stacking energy: -128.246 Base-Backbone interact. energy: -1.384 local terms energy: -136.978897 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.050 (S_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: 309 Temperature: 1.000000 Total energy: -395.494893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757089 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -132.381 Base-Backbone interact. energy: -0.161 local terms energy: -129.719043 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -378.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542871 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -123.807 Base-Backbone interact. energy: 0.279 local terms energy: -131.046025 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.053 (S_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: 309 Temperature: 1.100000 Total energy: -359.601541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.747635 (E_RNA) where: Base-Base interactions energy: -243.694 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.759 local terms energy: -115.293951 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.146 (S_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: 309 Temperature: 1.150000 Total energy: -349.135758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.135758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300730 (E_RNA) where: Base-Base interactions energy: -226.057 where: short stacking energy: -118.607 Base-Backbone interact. energy: -0.372 local terms energy: -122.871828 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.165 (S_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: 309 Temperature: 1.200000 Total energy: -319.371666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.371666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489225 (E_RNA) where: Base-Base interactions energy: -210.568 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.140 local terms energy: -108.781339 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.118 (S_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: 309 Temperature: 1.250000 Total energy: -331.075543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.075543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.162229 (E_RNA) where: Base-Base interactions energy: -223.357 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.190 local terms energy: -107.615268 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.087 (S_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: 309 Temperature: 1.300000 Total energy: -315.800726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.057947 (E_RNA) where: Base-Base interactions energy: -212.182 where: short stacking energy: -84.792 Base-Backbone interact. energy: 1.292 local terms energy: -105.167487 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.257 (S_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: -285.374486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.374486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.492062 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.317 local terms energy: -92.034111 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.118 (S_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: 310 Temperature: 0.900000 Total energy: -402.751477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.751477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.959897 (E_RNA) where: Base-Base interactions energy: -271.771 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.179 local terms energy: -131.009178 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -410.857005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.857005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.865951 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.165 local terms energy: -132.176865 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -400.097948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164008 (E_RNA) where: Base-Base interactions energy: -271.994 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.503 local terms energy: -127.667115 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.066 (S_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: -376.337288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.437228 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.656 local terms energy: -121.414914 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -332.935537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.108773 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -110.402 Base-Backbone interact. energy: 0.279 local terms energy: -109.976713 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.173 (S_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: -325.922357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996251 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.260 local terms energy: -117.731630 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.074 (S_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: 310 Temperature: 1.200000 Total energy: -329.785438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.785438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.329773 (E_RNA) where: Base-Base interactions energy: -226.466 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.120 local terms energy: -103.743724 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.544 (S_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: 310 Temperature: 1.250000 Total energy: -314.998570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.116071 (E_RNA) where: Base-Base interactions energy: -206.850 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.180 local terms energy: -108.086125 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: 0.118 (S_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: 310 Temperature: 1.300000 Total energy: -303.384857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.384857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.741927 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.563 local terms energy: -113.530617 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.357 (S_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: -257.759241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.759241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.027271 (E_RNA) where: Base-Base interactions energy: -167.937 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.668 local terms energy: -91.422479 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 2.268 (S_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: 311 Temperature: 0.900000 Total energy: -404.644517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.843577 (E_RNA) where: Base-Base interactions energy: -275.164 where: short stacking energy: -129.795 Base-Backbone interact. energy: -1.115 local terms energy: -128.564890 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.199 (S_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: 311 Temperature: 0.950000 Total energy: -397.337429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.337429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.379840 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.041 local terms energy: -125.789098 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.042 (S_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: 311 Temperature: 1.000000 Total energy: -390.443635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.443635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.488683 (E_RNA) where: Base-Base interactions energy: -275.240 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.547 local terms energy: -114.702185 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.045 (S_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: -378.416655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.538702 (E_RNA) where: Base-Base interactions energy: -257.061 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.894 local terms energy: -120.584150 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.122 (S_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: 311 Temperature: 1.100000 Total energy: -334.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.831321 (E_RNA) where: Base-Base interactions energy: -221.863 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.004 local terms energy: -112.964653 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -353.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.685096 (E_RNA) where: Base-Base interactions energy: -242.491 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.078 local terms energy: -111.116275 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -328.939224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.075048 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -101.889 Base-Backbone interact. energy: -1.110 local terms energy: -106.008554 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -325.240592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.240592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.566270 (E_RNA) where: Base-Base interactions energy: -221.999 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.631 local terms energy: -102.936295 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.326 (S_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: 311 Temperature: 1.300000 Total energy: -286.294980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.754970 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -93.161 Base-Backbone interact. energy: 0.652 local terms energy: -89.058763 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.460 (S_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: -294.829363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.829363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.095672 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.709 local terms energy: -99.181812 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.266 (S_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: 312 Temperature: 0.900000 Total energy: -397.994424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223506 (E_RNA) where: Base-Base interactions energy: -267.246 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.079 local terms energy: -130.898516 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.229 (S_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: 312 Temperature: 0.950000 Total energy: -404.955793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.955793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100636 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.680 local terms energy: -140.071327 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -397.452722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.452722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615689 (E_RNA) where: Base-Base interactions energy: -268.313 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.263 local terms energy: -129.039433 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.163 (S_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: 312 Temperature: 1.050000 Total energy: -366.520228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.520228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.526089 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.005 local terms energy: -121.769383 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.006 (S_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: 312 Temperature: 1.100000 Total energy: -358.849635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.849635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.950458 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.225 local terms energy: -116.550358 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.101 (S_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: -349.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.850137 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.044 local terms energy: -112.540728 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -329.253628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.253628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.369626 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.581 local terms energy: -104.997379 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -307.389272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.389272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.695170 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.105 local terms energy: -112.704610 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.306 (S_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: 312 Temperature: 1.300000 Total energy: -306.173105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.298056 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -97.537 Base-Backbone interact. energy: -1.320 local terms energy: -104.425036 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -287.903211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.903211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.147668 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -105.668 Base-Backbone interact. energy: -0.005 local terms energy: -87.939115 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 1.244 (S_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: 313 Temperature: 0.900000 Total energy: -415.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.197717 (E_RNA) where: Base-Base interactions energy: -276.872 where: short stacking energy: -125.500 Base-Backbone interact. energy: -1.226 local terms energy: -137.098816 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.079 (S_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: 313 Temperature: 0.950000 Total energy: -407.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.680457 (E_RNA) where: Base-Base interactions energy: -281.802 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.651 local terms energy: -125.227592 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.003 (S_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: 313 Temperature: 1.000000 Total energy: -397.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.794410 (E_RNA) where: Base-Base interactions energy: -269.015 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.980 local terms energy: -127.799879 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.055 (S_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: 313 Temperature: 1.050000 Total energy: -375.676949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721077 (E_RNA) where: Base-Base interactions energy: -250.443 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.241 local terms energy: -125.036652 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.044 (S_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: -373.039194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.039194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595142 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.659 local terms energy: -118.091395 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.556 (S_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: 313 Temperature: 1.150000 Total energy: -331.037201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.037201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315451 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.596 local terms energy: -110.572491 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.278 (S_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: 313 Temperature: 1.200000 Total energy: -321.275244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.275244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.413572 (E_RNA) where: Base-Base interactions energy: -214.161 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.352 local terms energy: -106.900859 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -307.107991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.107991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.190007 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -99.246 Base-Backbone interact. energy: 0.168 local terms energy: -100.476507 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -326.393248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.393248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514756 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -102.385 Base-Backbone interact. energy: -1.049 local terms energy: -99.260243 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.122 (S_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: 313 Temperature: 1.350000 Total energy: -255.772628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.772628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.768863 (E_RNA) where: Base-Base interactions energy: -179.472 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.952 local terms energy: -76.344355 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.996 (S_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: 314 Temperature: 0.900000 Total energy: -408.999811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.096613 (E_RNA) where: Base-Base interactions energy: -270.867 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.334 local terms energy: -137.895589 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.097 (S_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: 314 Temperature: 0.950000 Total energy: -402.686616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.686616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898541 (E_RNA) where: Base-Base interactions energy: -270.519 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.026 local terms energy: -132.354120 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.212 (S_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: 314 Temperature: 1.000000 Total energy: -399.083631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.083631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.243908 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.599 local terms energy: -129.847241 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -383.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.815060 (E_RNA) where: Base-Base interactions energy: -259.237 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.003 local terms energy: -124.574727 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.192 (S_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: 314 Temperature: 1.100000 Total energy: -361.374923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.374923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.654010 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.741 local terms energy: -116.796424 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.279 (S_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: 314 Temperature: 1.150000 Total energy: -365.033343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.033343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152767 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.429 local terms energy: -121.806429 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.119 (S_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: 314 Temperature: 1.200000 Total energy: -309.294127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.331384 (E_RNA) where: Base-Base interactions energy: -221.146 where: short stacking energy: -98.899 Base-Backbone interact. energy: 0.180 local terms energy: -88.365337 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.037 (S_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: 314 Temperature: 1.250000 Total energy: -294.564891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.564891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701594 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -96.502 Base-Backbone interact. energy: -0.207 local terms energy: -90.783720 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.137 (S_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: -271.170153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.170153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.566190 (E_RNA) where: Base-Base interactions energy: -167.958 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.430 local terms energy: -105.177419 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 2.396 (S_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: 314 Temperature: 1.350000 Total energy: -297.946382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.946382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.328572 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.103 local terms energy: -99.985615 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.382 (S_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: 315 Temperature: 0.900000 Total energy: -401.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.864306 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -129.070 Base-Backbone interact. energy: -1.107 local terms energy: -135.983064 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.183 (S_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: 315 Temperature: 0.950000 Total energy: -390.030658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201125 (E_RNA) where: Base-Base interactions energy: -267.480 where: short stacking energy: -122.416 Base-Backbone interact. energy: -1.420 local terms energy: -121.301516 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.170 (S_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: 315 Temperature: 1.000000 Total energy: -394.195433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504010 (E_RNA) where: Base-Base interactions energy: -270.799 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.073 local terms energy: -123.631963 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.309 (S_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: 315 Temperature: 1.050000 Total energy: -377.906493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019917 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.687 local terms energy: -120.321527 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.113 (S_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: 315 Temperature: 1.100000 Total energy: -368.422888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.569342 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.162 local terms energy: -118.875396 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.146 (S_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: 315 Temperature: 1.150000 Total energy: -358.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.597362 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.923 local terms energy: -113.616600 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -339.901016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.901016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.201114 (E_RNA) where: Base-Base interactions energy: -218.496 where: short stacking energy: -104.301 Base-Backbone interact. energy: 0.550 local terms energy: -122.255433 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.300 (S_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: 315 Temperature: 1.250000 Total energy: -317.382234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.398204 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.305 local terms energy: -103.415602 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.016 (S_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: -309.105008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.105008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.802488 (E_RNA) where: Base-Base interactions energy: -209.841 where: short stacking energy: -97.850 Base-Backbone interact. energy: -0.156 local terms energy: -99.805324 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.697 (S_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: 315 Temperature: 1.350000 Total energy: -262.353530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.353530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.838457 (E_RNA) where: Base-Base interactions energy: -183.288 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.318 local terms energy: -80.232240 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -7.458 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 1.485 (S_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: 316 Temperature: 0.900000 Total energy: -408.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.117670 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.676 local terms energy: -133.329776 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.395 (S_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: -404.258043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.258043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.507271 (E_RNA) where: Base-Base interactions energy: -273.308 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.071 local terms energy: -131.127489 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.249 (S_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: 316 Temperature: 1.000000 Total energy: -394.514893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.595322 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -135.935 Base-Backbone interact. energy: 0.343 local terms energy: -123.416316 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.080 (S_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: 316 Temperature: 1.050000 Total energy: -362.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509619 (E_RNA) where: Base-Base interactions energy: -248.810 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.384 local terms energy: -113.315024 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.170 (S_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: 316 Temperature: 1.100000 Total energy: -368.599467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.765797 (E_RNA) where: Base-Base interactions energy: -248.964 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.820 local terms energy: -118.982556 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.166 (S_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: 316 Temperature: 1.150000 Total energy: -349.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.534760 (E_RNA) where: Base-Base interactions energy: -239.547 where: short stacking energy: -116.076 Base-Backbone interact. energy: 0.804 local terms energy: -110.792157 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -368.564096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.564096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752667 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.682 local terms energy: -115.886678 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.189 (S_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: 316 Temperature: 1.250000 Total energy: -300.262248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.262248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.328482 (E_RNA) where: Base-Base interactions energy: -198.114 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.827 local terms energy: -101.387384 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.066 (S_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: -309.782406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.872441 (E_RNA) where: Base-Base interactions energy: -203.079 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.779 local terms energy: -107.014972 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 1.090 (S_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: 316 Temperature: 1.350000 Total energy: -306.672650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.803397 (E_RNA) where: Base-Base interactions energy: -208.943 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.555 local terms energy: -97.305187 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.131 (S_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: 317 Temperature: 0.900000 Total energy: -414.548349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.548349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.879483 (E_RNA) where: Base-Base interactions energy: -273.382 where: short stacking energy: -137.914 Base-Backbone interact. energy: -1.282 local terms energy: -140.215621 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.331 (S_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: 317 Temperature: 0.950000 Total energy: -398.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.842008 (E_RNA) where: Base-Base interactions energy: -267.879 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.304 local terms energy: -130.658920 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.022 (S_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: 317 Temperature: 1.000000 Total energy: -395.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.211529 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.273 local terms energy: -129.520293 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.230 (S_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: 317 Temperature: 1.050000 Total energy: -383.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.884516 (E_RNA) where: Base-Base interactions energy: -258.853 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.036 local terms energy: -124.995039 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.053 (S_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: 317 Temperature: 1.100000 Total energy: -358.931025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.931025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.969035 (E_RNA) where: Base-Base interactions energy: -233.916 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.052 local terms energy: -125.001253 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.038 (S_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: 317 Temperature: 1.150000 Total energy: -379.478007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.603342 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.642 local terms energy: -120.456756 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.125 (S_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: 317 Temperature: 1.200000 Total energy: -339.986625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027098 (E_RNA) where: Base-Base interactions energy: -235.929 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.148 local terms energy: -103.949401 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.040 (S_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: 317 Temperature: 1.250000 Total energy: -311.794983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.794983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.845676 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -95.375 Base-Backbone interact. energy: -2.069 local terms energy: -96.596659 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -300.371071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.371071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.436804 (E_RNA) where: Base-Base interactions energy: -202.218 where: short stacking energy: -79.208 Base-Backbone interact. energy: -1.428 local terms energy: -96.790088 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.066 (S_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: 317 Temperature: 1.350000 Total energy: -304.136767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.136767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.480315 (E_RNA) where: Base-Base interactions energy: -210.334 where: short stacking energy: -98.286 Base-Backbone interact. energy: 2.192 local terms energy: -96.339027 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -407.598432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.616454 (E_RNA) where: Base-Base interactions energy: -274.249 where: short stacking energy: -128.672 Base-Backbone interact. energy: -1.080 local terms energy: -132.286812 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.018 (S_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: 318 Temperature: 0.950000 Total energy: -402.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.349383 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.241 local terms energy: -131.571597 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.086 (S_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: 318 Temperature: 1.000000 Total energy: -391.341410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.341410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436823 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.216 local terms energy: -124.082375 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.095 (S_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: 318 Temperature: 1.050000 Total energy: -389.301745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.301745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468339 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.081 local terms energy: -125.319284 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.167 (S_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: 318 Temperature: 1.100000 Total energy: -352.842347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.842347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888368 (E_RNA) where: Base-Base interactions energy: -238.883 where: short stacking energy: -110.893 Base-Backbone interact. energy: -1.252 local terms energy: -112.753307 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.046 (S_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: 318 Temperature: 1.150000 Total energy: -330.591420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.591420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.714041 (E_RNA) where: Base-Base interactions energy: -212.893 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.539 local terms energy: -117.282005 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.123 (S_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: 318 Temperature: 1.200000 Total energy: -347.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.147623 (E_RNA) where: Base-Base interactions energy: -238.792 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.042 local terms energy: -109.313671 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.194 (S_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: 318 Temperature: 1.250000 Total energy: -313.138075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.138075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.194152 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -97.365 Base-Backbone interact. energy: -0.470 local terms energy: -110.199227 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.056 (S_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: 318 Temperature: 1.300000 Total energy: -296.610241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.610241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.733403 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.304 local terms energy: -94.879072 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.123 (S_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: 318 Temperature: 1.350000 Total energy: -286.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835763 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -86.798 Base-Backbone interact. energy: -0.168 local terms energy: -98.386922 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -412.878034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.932047 (E_RNA) where: Base-Base interactions energy: -274.951 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.004 local terms energy: -137.977625 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.054 (S_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: 319 Temperature: 0.950000 Total energy: -403.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.099984 (E_RNA) where: Base-Base interactions energy: -272.576 where: short stacking energy: -125.814 Base-Backbone interact. energy: -0.948 local terms energy: -129.576074 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -403.205840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.205840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.242236 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.360 local terms energy: -134.771191 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.036 (S_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: 319 Temperature: 1.050000 Total energy: -380.642666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.642666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.667768 (E_RNA) where: Base-Base interactions energy: -262.527 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.387 local terms energy: -117.753791 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.025 (S_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: 319 Temperature: 1.100000 Total energy: -363.741410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.741410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046695 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.520 local terms energy: -124.459540 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.305 (S_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: 319 Temperature: 1.150000 Total energy: -353.330865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.330865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.938558 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -116.113 Base-Backbone interact. energy: -0.428 local terms energy: -118.917694 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.608 (S_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: 319 Temperature: 1.200000 Total energy: -336.435595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.435595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538645 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.219 local terms energy: -111.774933 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.103 (S_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: 319 Temperature: 1.250000 Total energy: -316.675603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.675603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.712720 (E_RNA) where: Base-Base interactions energy: -209.913 where: short stacking energy: -99.233 Base-Backbone interact. energy: 0.298 local terms energy: -107.097939 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.037 (S_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: -312.243529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.243529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.450069 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.335 local terms energy: -111.641235 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.207 (S_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: 319 Temperature: 1.350000 Total energy: -302.001400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.722452 (E_RNA) where: Base-Base interactions energy: -200.481 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.912 local terms energy: -101.330032 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.721 (S_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: 320 Temperature: 0.900000 Total energy: -407.681776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.681776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.741808 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -127.586 Base-Backbone interact. energy: -1.636 local terms energy: -137.167515 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.060 (S_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: 320 Temperature: 0.950000 Total energy: -404.457799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.457799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476850 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.074 local terms energy: -134.131951 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -390.273773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376286 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.245 local terms energy: -134.230618 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -382.455779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.473094 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.712 local terms energy: -129.004673 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.017 (S_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: 320 Temperature: 1.100000 Total energy: -370.576054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.576054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608649 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -112.458 Base-Backbone interact. energy: 0.371 local terms energy: -117.808542 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.033 (S_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: 320 Temperature: 1.150000 Total energy: -314.609226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.609226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.947224 (E_RNA) where: Base-Base interactions energy: -205.346 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.548 local terms energy: -109.052960 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -311.567024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.567024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.775468 (E_RNA) where: Base-Base interactions energy: -202.387 where: short stacking energy: -91.589 Base-Backbone interact. energy: -0.062 local terms energy: -109.326693 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.208 (S_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: -291.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.972942 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.143 local terms energy: -101.737388 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -319.902256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.902256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274279 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.043 local terms energy: -100.770106 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -267.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686436 (E_RNA) where: Base-Base interactions energy: -177.980 where: short stacking energy: -74.982 Base-Backbone interact. energy: -0.352 local terms energy: -89.354317 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.047 (S_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: 321 Temperature: 0.900000 Total energy: -403.589653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.654332 (E_RNA) where: Base-Base interactions energy: -272.012 where: short stacking energy: -137.750 Base-Backbone interact. energy: -0.109 local terms energy: -131.533781 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.065 (S_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: 321 Temperature: 0.950000 Total energy: -398.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.099099 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.460 local terms energy: -136.684391 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.226 (S_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: 321 Temperature: 1.000000 Total energy: -387.304259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.415374 (E_RNA) where: Base-Base interactions energy: -260.649 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.713 local terms energy: -126.053537 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -383.914943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094493 (E_RNA) where: Base-Base interactions energy: -257.268 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.010 local terms energy: -126.816508 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.180 (S_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: 321 Temperature: 1.100000 Total energy: -349.626439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.710661 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.553 local terms energy: -115.600776 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.084 (S_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: 321 Temperature: 1.150000 Total energy: -332.055974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.236354 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -107.689 Base-Backbone interact. energy: -0.054 local terms energy: -107.332615 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.180 (S_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: 321 Temperature: 1.200000 Total energy: -316.342888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.342888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.390899 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.575 local terms energy: -108.367831 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.048 (S_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: 321 Temperature: 1.250000 Total energy: -322.809150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.871618 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -106.171 Base-Backbone interact. energy: -0.071 local terms energy: -92.530254 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.062 (S_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: -337.838604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.838604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.053671 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.018 local terms energy: -110.932764 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -277.387103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.387103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.416696 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.115 local terms energy: -80.707409 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -403.092326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.092326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139841 (E_RNA) where: Base-Base interactions energy: -276.559 where: short stacking energy: -133.412 Base-Backbone interact. energy: -0.042 local terms energy: -126.538016 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 0.048 (S_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: 322 Temperature: 0.950000 Total energy: -399.808705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.808705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.872300 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.001 local terms energy: -123.382324 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -386.543621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.983807 (E_RNA) where: Base-Base interactions energy: -251.299 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.646 local terms energy: -135.039285 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.440 (S_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: 322 Temperature: 1.050000 Total energy: -378.887973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.329592 (E_RNA) where: Base-Base interactions energy: -254.882 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.310 local terms energy: -124.137847 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.442 (S_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: 322 Temperature: 1.100000 Total energy: -367.014985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.014985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.384323 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.878 local terms energy: -111.649298 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.369 (S_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: 322 Temperature: 1.150000 Total energy: -348.191217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.909523 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.287 local terms energy: -112.915537 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -343.405370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.405370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.750783 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.056 local terms energy: -119.710452 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -312.741673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.010265 (E_RNA) where: Base-Base interactions energy: -203.597 where: short stacking energy: -92.522 Base-Backbone interact. energy: 0.521 local terms energy: -109.934115 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.269 (S_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: -320.964670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.964670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.998762 (E_RNA) where: Base-Base interactions energy: -207.896 where: short stacking energy: -88.098 Base-Backbone interact. energy: -0.170 local terms energy: -112.932372 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -283.042436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.042436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.358836 (E_RNA) where: Base-Base interactions energy: -172.212 where: short stacking energy: -82.376 Base-Backbone interact. energy: -0.109 local terms energy: -111.038486 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -405.560918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.643248 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.150 local terms energy: -129.198732 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.082 (S_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: 323 Temperature: 0.950000 Total energy: -404.986465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.986465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.040088 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.404 local terms energy: -128.581289 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.054 (S_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: 323 Temperature: 1.000000 Total energy: -389.899458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076432 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -130.219 Base-Backbone interact. energy: 0.796 local terms energy: -120.990611 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.177 (S_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: 323 Temperature: 1.050000 Total energy: -378.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368729 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.322 local terms energy: -127.299456 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.054 (S_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: 323 Temperature: 1.100000 Total energy: -367.798269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014035 (E_RNA) where: Base-Base interactions energy: -245.947 where: short stacking energy: -112.364 Base-Backbone interact. energy: 0.214 local terms energy: -122.281873 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -356.730095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.216132 (E_RNA) where: Base-Base interactions energy: -241.586 where: short stacking energy: -112.442 Base-Backbone interact. energy: 3.840 local terms energy: -119.470413 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -337.564904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.564904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.771698 (E_RNA) where: Base-Base interactions energy: -225.074 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.050 local terms energy: -112.647232 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -316.564074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.564074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.655039 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.962 local terms energy: -105.719911 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.091 (S_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: -295.650599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.650599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.920635 (E_RNA) where: Base-Base interactions energy: -190.077 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.310 local terms energy: -105.534406 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -288.471373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.401291 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.349 local terms energy: -99.972614 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -406.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.118335 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.842 local terms energy: -138.593822 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -399.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245161 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.014 local terms energy: -128.499669 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.268 (S_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: 324 Temperature: 1.000000 Total energy: -376.460029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.718834 (E_RNA) where: Base-Base interactions energy: -242.405 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.860 local terms energy: -133.453413 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.259 (S_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: 324 Temperature: 1.050000 Total energy: -379.542303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.542303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.825230 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.001 local terms energy: -129.565811 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.283 (S_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: 324 Temperature: 1.100000 Total energy: -372.080519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.080519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.218469 (E_RNA) where: Base-Base interactions energy: -254.288 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.051 local terms energy: -117.878771 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.138 (S_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: 324 Temperature: 1.150000 Total energy: -348.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.685046 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.467 local terms energy: -111.379401 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -321.810856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.810856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906302 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -104.574 Base-Backbone interact. energy: 0.140 local terms energy: -105.633877 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.095 (S_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: 324 Temperature: 1.250000 Total energy: -321.367950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.547618 (E_RNA) where: Base-Base interactions energy: -201.724 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.912 local terms energy: -118.911391 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.180 (S_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: 324 Temperature: 1.300000 Total energy: -297.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.488724 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.620 local terms energy: -88.840490 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.413 (S_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: 324 Temperature: 1.350000 Total energy: -299.214097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.214097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.239140 (E_RNA) where: Base-Base interactions energy: -196.450 where: short stacking energy: -87.482 Base-Backbone interact. energy: 1.191 local terms energy: -103.979990 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -396.601770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689035 (E_RNA) where: Base-Base interactions energy: -273.084 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.548 local terms energy: -123.057723 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -382.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943984 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.097 local terms energy: -132.541364 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -389.176722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.176722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.297250 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.654 local terms energy: -134.747500 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.121 (S_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: 325 Temperature: 1.050000 Total energy: -357.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.010022 (E_RNA) where: Base-Base interactions energy: -236.715 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.215 local terms energy: -121.080567 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.010 (S_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: 325 Temperature: 1.100000 Total energy: -379.737061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.737061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.259051 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -129.812 Base-Backbone interact. energy: -0.123 local terms energy: -127.068346 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.522 (S_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: 325 Temperature: 1.150000 Total energy: -334.502898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.502898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.638729 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.502 local terms energy: -112.202545 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -313.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949734 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -93.249 Base-Backbone interact. energy: 0.957 local terms energy: -110.722753 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.072 (S_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: 325 Temperature: 1.250000 Total energy: -312.078410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.078410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.236740 (E_RNA) where: Base-Base interactions energy: -209.164 where: short stacking energy: -101.107 Base-Backbone interact. energy: 1.195 local terms energy: -104.268576 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.158 (S_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: 325 Temperature: 1.300000 Total energy: -325.036470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.036470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177528 (E_RNA) where: Base-Base interactions energy: -219.566 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.307 local terms energy: -105.304258 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.141 (S_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: -273.458412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.458412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.127211 (E_RNA) where: Base-Base interactions energy: -172.333 where: short stacking energy: -86.280 Base-Backbone interact. energy: -1.161 local terms energy: -106.633252 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -405.099995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.099995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.243149 (E_RNA) where: Base-Base interactions energy: -269.982 where: short stacking energy: -126.966 Base-Backbone interact. energy: 0.046 local terms energy: -135.307525 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -396.259778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390935 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -123.947 Base-Backbone interact. energy: 0.023 local terms energy: -123.344037 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -398.707308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.707308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.716016 (E_RNA) where: Base-Base interactions energy: -273.661 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.007 local terms energy: -125.047366 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.009 (S_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: 326 Temperature: 1.050000 Total energy: -337.443174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.652040 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.301 local terms energy: -123.651228 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.209 (S_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: 326 Temperature: 1.100000 Total energy: -378.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.262917 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.076 local terms energy: -123.625253 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.369 (S_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: 326 Temperature: 1.150000 Total energy: -361.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.382231 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.889 local terms energy: -115.651588 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -327.703722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.703722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.359806 (E_RNA) where: Base-Base interactions energy: -227.112 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.313 local terms energy: -100.933917 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -319.346329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.346329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.567975 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.343 local terms energy: -103.981469 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.222 (S_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: 326 Temperature: 1.300000 Total energy: -289.413612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.413612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.618614 (E_RNA) where: Base-Base interactions energy: -187.923 where: short stacking energy: -80.474 Base-Backbone interact. energy: -2.531 local terms energy: -99.164385 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -288.709574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.709574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.850501 (E_RNA) where: Base-Base interactions energy: -181.470 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.183 local terms energy: -107.197231 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -409.997023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.997023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.212002 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.068 local terms energy: -141.891767 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.215 (S_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: 327 Temperature: 0.950000 Total energy: -399.458762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.706512 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.354 local terms energy: -134.594860 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.248 (S_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: 327 Temperature: 1.000000 Total energy: -398.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.372444 (E_RNA) where: Base-Base interactions energy: -269.879 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.220 local terms energy: -128.272973 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.096 (S_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: 327 Temperature: 1.050000 Total energy: -397.564327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.066334 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.034 local terms energy: -133.339724 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.502 (S_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: 327 Temperature: 1.100000 Total energy: -380.001048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.001048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661739 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.293 local terms energy: -115.978690 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.661 (S_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: 327 Temperature: 1.150000 Total energy: -349.042845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054942 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.333 local terms energy: -116.841208 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.012 (S_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: 327 Temperature: 1.200000 Total energy: -323.354722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538416 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.110 local terms energy: -107.150873 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.184 (S_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: 327 Temperature: 1.250000 Total energy: -320.344895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.344895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.679005 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.941 local terms energy: -102.357003 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.334 (S_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: 327 Temperature: 1.300000 Total energy: -291.456999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.456999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905964 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.909 local terms energy: -107.499251 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -282.489296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.489296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505959 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -85.456 Base-Backbone interact. energy: -0.132 local terms energy: -89.028567 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -412.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.662423 (E_RNA) where: Base-Base interactions energy: -270.422 where: short stacking energy: -127.301 Base-Backbone interact. energy: 0.587 local terms energy: -142.826900 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -397.189746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.189746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.233096 (E_RNA) where: Base-Base interactions energy: -267.205 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.001 local terms energy: -130.026628 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.043 (S_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: 328 Temperature: 1.000000 Total energy: -393.131348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.131348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.131348 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.042 local terms energy: -127.556443 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -379.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639595 (E_RNA) where: Base-Base interactions energy: -252.547 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.246 local terms energy: -126.847266 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.114 (S_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: 328 Temperature: 1.100000 Total energy: -321.367877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583349 (E_RNA) where: Base-Base interactions energy: -216.770 where: short stacking energy: -104.902 Base-Backbone interact. energy: -1.252 local terms energy: -103.561463 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.215 (S_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: 328 Temperature: 1.150000 Total energy: -350.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.782023 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -104.387 Base-Backbone interact. energy: -0.122 local terms energy: -110.499275 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.872 (S_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: 328 Temperature: 1.200000 Total energy: -309.473571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.665279 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.012 local terms energy: -99.660225 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -23.152 Dist. restrs. and SS energy: 0.192 (S_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: 328 Temperature: 1.250000 Total energy: -307.507441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649365 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -100.963 Base-Backbone interact. energy: -1.140 local terms energy: -98.706001 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.601 Dist. restrs. and SS energy: 0.142 (S_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: 328 Temperature: 1.300000 Total energy: -305.008283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.008283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972801 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -88.928 Base-Backbone interact. energy: 0.002 local terms energy: -116.099769 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.965 (S_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: 328 Temperature: 1.350000 Total energy: -261.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713763 (E_RNA) where: Base-Base interactions energy: -166.289 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.035 local terms energy: -99.389798 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -405.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.767169 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.029 local terms energy: -133.628820 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.061 (S_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: -400.605332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.605332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.771488 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.600 local terms energy: -132.439189 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -384.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833612 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.742 local terms energy: -128.222046 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.034 (S_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: 329 Temperature: 1.050000 Total energy: -381.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.965555 (E_RNA) where: Base-Base interactions energy: -259.456 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.028 local terms energy: -122.481515 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -372.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843744 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.015 local terms energy: -123.740869 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.250 (S_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: 329 Temperature: 1.150000 Total energy: -367.973170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.973170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.094817 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -105.790 Base-Backbone interact. energy: -0.633 local terms energy: -124.805286 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.122 (S_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: 329 Temperature: 1.200000 Total energy: -313.185082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.185082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235438 (E_RNA) where: Base-Base interactions energy: -212.811 where: short stacking energy: -107.762 Base-Backbone interact. energy: 1.252 local terms energy: -101.676315 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -307.763435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.763435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.922474 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.014 local terms energy: -105.533763 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.159 (S_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: 329 Temperature: 1.300000 Total energy: -310.731096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.731096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.233527 (E_RNA) where: Base-Base interactions energy: -207.173 where: short stacking energy: -101.335 Base-Backbone interact. energy: 0.502 local terms energy: -104.562433 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.502 (S_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: 329 Temperature: 1.350000 Total energy: -261.037913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.037913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994341 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.401 local terms energy: -101.876426 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -410.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.532182 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.308 local terms energy: -132.464561 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -405.820142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.820142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.854650 (E_RNA) where: Base-Base interactions energy: -281.120 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.131 local terms energy: -124.603619 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.035 (S_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: 330 Temperature: 1.000000 Total energy: -385.335486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539819 (E_RNA) where: Base-Base interactions energy: -252.631 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.161 local terms energy: -132.748333 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -385.720832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.757177 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.421 local terms energy: -125.806691 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.036 (S_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: 330 Temperature: 1.100000 Total energy: -373.851474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.851474 (E_RNA) where: Base-Base interactions energy: -254.405 where: short stacking energy: -116.892 Base-Backbone interact. energy: 0.828 local terms energy: -120.274474 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.173 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -363.510425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.510425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057501 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.500 local terms energy: -114.273231 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.547 (S_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: -344.861431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.117479 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -100.493 Base-Backbone interact. energy: -0.512 local terms energy: -123.781235 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.256 (S_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: 330 Temperature: 1.250000 Total energy: -302.059261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.059261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.085930 (E_RNA) where: Base-Base interactions energy: -200.667 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.122 local terms energy: -101.297719 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.027 (S_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: 330 Temperature: 1.300000 Total energy: -317.197388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.363999 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.025 local terms energy: -95.443375 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.167 (S_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: 330 Temperature: 1.350000 Total energy: -258.070934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.582116 (E_RNA) where: Base-Base interactions energy: -168.413 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.761 local terms energy: -89.407822 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -404.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.613112 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.299 local terms energy: -125.131751 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.515 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -396.401427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.401427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.553570 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -130.810 Base-Backbone interact. energy: 0.933 local terms energy: -128.779908 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -392.416331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.525899 (E_RNA) where: Base-Base interactions energy: -265.257 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.013 local terms energy: -127.255348 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.110 (S_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: -358.935612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.999418 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.082 local terms energy: -119.506065 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.064 (S_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: 331 Temperature: 1.100000 Total energy: -341.930452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174822 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -112.885 Base-Backbone interact. energy: -0.015 local terms energy: -120.008473 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.244 (S_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: -342.800840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.800840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908092 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.486 local terms energy: -112.950280 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -350.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.382209 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.291 local terms energy: -119.982042 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.428 (S_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: 331 Temperature: 1.250000 Total energy: -324.913861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.913861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.941212 (E_RNA) where: Base-Base interactions energy: -224.481 where: short stacking energy: -106.442 Base-Backbone interact. energy: 1.127 local terms energy: -101.586612 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.027 (S_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: 331 Temperature: 1.300000 Total energy: -301.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.030088 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.788 local terms energy: -95.306436 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.030 (S_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: 331 Temperature: 1.350000 Total energy: -259.313694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.313694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.969610 (E_RNA) where: Base-Base interactions energy: -170.967 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.876 local terms energy: -92.126166 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -411.745808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.745808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.819279 (E_RNA) where: Base-Base interactions energy: -268.485 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.618 local terms energy: -142.715557 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.073 (S_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: 332 Temperature: 0.950000 Total energy: -398.355276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.405480 (E_RNA) where: Base-Base interactions energy: -272.114 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.801 local terms energy: -125.489890 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -382.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.338197 (E_RNA) where: Base-Base interactions energy: -258.539 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.183 local terms energy: -123.616202 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.144 (S_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: 332 Temperature: 1.050000 Total energy: -370.487597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.487597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583534 (E_RNA) where: Base-Base interactions energy: -243.054 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.373 local terms energy: -127.156732 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.096 (S_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: 332 Temperature: 1.100000 Total energy: -334.213355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.213355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.428979 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -106.344 Base-Backbone interact. energy: -0.095 local terms energy: -125.747215 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.216 (S_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: 332 Temperature: 1.150000 Total energy: -337.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.922154 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -109.260 Base-Backbone interact. energy: -1.283 local terms energy: -118.004135 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -326.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.859764 (E_RNA) where: Base-Base interactions energy: -218.166 where: short stacking energy: -100.421 Base-Backbone interact. energy: -1.134 local terms energy: -107.560256 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.170 (S_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: 332 Temperature: 1.250000 Total energy: -313.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.011452 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.475 local terms energy: -112.226773 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.079 (S_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: 332 Temperature: 1.300000 Total energy: -281.728491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.728491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.918762 (E_RNA) where: Base-Base interactions energy: -194.451 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.983 local terms energy: -86.484563 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -239.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.487779 (E_RNA) where: Base-Base interactions energy: -140.381 where: short stacking energy: -64.216 Base-Backbone interact. energy: -0.128 local terms energy: -99.978524 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -407.149292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.149292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.192282 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.314 local terms energy: -125.793729 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -404.387318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.387318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.444477 (E_RNA) where: Base-Base interactions energy: -276.562 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.007 local terms energy: -127.876090 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.057 (S_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: 333 Temperature: 1.000000 Total energy: -382.647148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.965617 (E_RNA) where: Base-Base interactions energy: -263.833 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.016 local terms energy: -119.116452 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.318 (S_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: 333 Temperature: 1.050000 Total energy: -330.535696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.604371 (E_RNA) where: Base-Base interactions energy: -220.701 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.071 local terms energy: -109.833237 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -353.467899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.956097 (E_RNA) where: Base-Base interactions energy: -233.231 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.001 local terms energy: -120.723738 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.488 (S_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: 333 Temperature: 1.150000 Total energy: -341.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605540 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.019 local terms energy: -113.033454 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. 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: -331.906292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.906292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.945182 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -111.609 Base-Backbone interact. energy: -1.530 local terms energy: -103.561152 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.039 (S_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: 333 Temperature: 1.250000 Total energy: -326.389574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.389574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488629 (E_RNA) where: Base-Base interactions energy: -230.702 where: short stacking energy: -115.379 Base-Backbone interact. energy: 2.699 local terms energy: -98.484853 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.099 (S_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: 333 Temperature: 1.300000 Total energy: -288.506703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.506703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.581263 (E_RNA) where: Base-Base interactions energy: -189.124 where: short stacking energy: -85.130 Base-Backbone interact. energy: -1.471 local terms energy: -97.986524 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -243.793218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.793218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.405099 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.236 local terms energy: -85.915884 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. 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: -400.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.967817 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -133.484 Base-Backbone interact. energy: -0.021 local terms energy: -130.948106 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -404.145459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.145459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.200812 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.481 local terms energy: -134.168993 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.055 (S_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: 334 Temperature: 1.000000 Total energy: -395.484397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.705757 (E_RNA) where: Base-Base interactions energy: -258.556 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.793 local terms energy: -136.357318 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.221 (S_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: 334 Temperature: 1.050000 Total energy: -349.616502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.711888 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -104.846 Base-Backbone interact. energy: -1.960 local terms energy: -116.860824 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.095 (S_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: 334 Temperature: 1.100000 Total energy: -362.554524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.554524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.638355 (E_RNA) where: Base-Base interactions energy: -245.621 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.951 local terms energy: -116.066909 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -353.498623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.498623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.679857 (E_RNA) where: Base-Base interactions energy: -242.174 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.898 local terms energy: -111.608000 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 1.181 (S_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: 334 Temperature: 1.200000 Total energy: -349.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.108223 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.201 local terms energy: -118.821364 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.534 (S_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: 334 Temperature: 1.250000 Total energy: -303.778255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.778255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920955 (E_RNA) where: Base-Base interactions energy: -194.969 where: short stacking energy: -91.743 Base-Backbone interact. energy: -1.982 local terms energy: -106.969403 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.143 (S_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: -311.667004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.667004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588348 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.011 local terms energy: -99.910273 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.921 (S_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: 334 Temperature: 1.350000 Total energy: -244.545029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.545029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.786404 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -79.552 Base-Backbone interact. energy: 0.495 local terms energy: -87.315627 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -405.565869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.671105 (E_RNA) where: Base-Base interactions energy: -281.444 where: short stacking energy: -125.957 Base-Backbone interact. energy: -0.752 local terms energy: -123.475612 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -397.310873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.310873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.857713 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.339 local terms energy: -137.422918 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.547 (S_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: 335 Temperature: 1.000000 Total energy: -390.716635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985066 (E_RNA) where: Base-Base interactions energy: -260.089 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.575 local terms energy: -130.320900 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.268 (S_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: 335 Temperature: 1.050000 Total energy: -356.816114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.816114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.933548 (E_RNA) where: Base-Base interactions energy: -238.257 where: short stacking energy: -120.933 Base-Backbone interact. energy: -1.130 local terms energy: -117.546411 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.117 (S_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: 335 Temperature: 1.100000 Total energy: -347.714332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.714332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.965670 (E_RNA) where: Base-Base interactions energy: -235.990 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.490 local terms energy: -111.486062 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -335.262761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.345989 (E_RNA) where: Base-Base interactions energy: -224.103 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.158 local terms energy: -111.084799 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.083 (S_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: 335 Temperature: 1.200000 Total energy: -311.702031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.889470 (E_RNA) where: Base-Base interactions energy: -200.909 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.084 local terms energy: -110.896211 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.187 (S_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: 335 Temperature: 1.250000 Total energy: -323.828285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.828285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.102229 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -99.910 Base-Backbone interact. energy: -1.234 local terms energy: -104.001358 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.274 (S_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: 335 Temperature: 1.300000 Total energy: -301.557758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.557758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.797269 (E_RNA) where: Base-Base interactions energy: -198.987 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.208 local terms energy: -102.602817 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.240 (S_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: 335 Temperature: 1.350000 Total energy: -285.585437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.397667 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.716 local terms energy: -96.534917 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -404.542488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.991981 (E_RNA) where: Base-Base interactions energy: -267.754 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.823 local terms energy: -136.415581 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -401.708166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.708166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.838157 (E_RNA) where: Base-Base interactions energy: -270.045 where: short stacking energy: -135.851 Base-Backbone interact. energy: 1.112 local terms energy: -132.904448 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.130 (S_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: 336 Temperature: 1.000000 Total energy: -399.103525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.103525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224809 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.009 local terms energy: -127.044812 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -381.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.482395 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.084 local terms energy: -120.949504 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.004 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -342.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.643278 (E_RNA) where: Base-Base interactions energy: -226.939 where: short stacking energy: -109.918 Base-Backbone interact. energy: 0.139 local terms energy: -115.843662 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.330 (S_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: 336 Temperature: 1.150000 Total energy: -349.908913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.908913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015391 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.822 local terms energy: -124.711357 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.106 (S_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: 336 Temperature: 1.200000 Total energy: -337.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.514039 (E_RNA) where: Base-Base interactions energy: -219.613 where: short stacking energy: -100.183 Base-Backbone interact. energy: -0.816 local terms energy: -118.085087 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.783 (S_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: 336 Temperature: 1.250000 Total energy: -312.734002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.886938 (E_RNA) where: Base-Base interactions energy: -200.764 where: short stacking energy: -94.166 Base-Backbone interact. energy: -0.007 local terms energy: -112.115338 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -271.795938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.795938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307872 (E_RNA) where: Base-Base interactions energy: -175.641 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.593 local terms energy: -96.074304 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.512 (S_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: 336 Temperature: 1.350000 Total energy: -300.778206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.987917 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -88.265 Base-Backbone interact. energy: -1.071 local terms energy: -94.663479 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -407.596053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.840959 (E_RNA) where: Base-Base interactions energy: -269.223 where: short stacking energy: -131.637 Base-Backbone interact. energy: -0.004 local terms energy: -138.613500 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.245 (S_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: 337 Temperature: 0.950000 Total energy: -397.556230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605139 (E_RNA) where: Base-Base interactions energy: -270.291 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.223 local terms energy: -127.091494 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -404.474677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.474677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.591715 (E_RNA) where: Base-Base interactions energy: -272.684 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.464 local terms energy: -131.443820 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.117 (S_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: 337 Temperature: 1.050000 Total energy: -381.810207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914809 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -127.816 Base-Backbone interact. energy: -0.299 local terms energy: -119.522197 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -367.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.366769 (E_RNA) where: Base-Base interactions energy: -243.989 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.348 local terms energy: -123.029710 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.173 (S_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: 337 Temperature: 1.150000 Total energy: -323.317340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.317340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.525878 (E_RNA) where: Base-Base interactions energy: -211.009 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.114 local terms energy: -112.403549 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.209 (S_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: 337 Temperature: 1.200000 Total energy: -343.466366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.767898 (E_RNA) where: Base-Base interactions energy: -229.352 where: short stacking energy: -110.400 Base-Backbone interact. energy: 0.186 local terms energy: -114.601523 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.302 (S_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: 337 Temperature: 1.250000 Total energy: -326.206182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514668 (E_RNA) where: Base-Base interactions energy: -210.803 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.306 local terms energy: -115.405380 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -261.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.455657 (E_RNA) where: Base-Base interactions energy: -167.779 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.183 local terms energy: -95.493952 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 1.551 (S_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: 337 Temperature: 1.350000 Total energy: -278.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.205680 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.558 local terms energy: -102.789339 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.166 (S_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: 338 Temperature: 0.900000 Total energy: -411.821563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.821563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.853411 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.162 local terms energy: -133.043892 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -405.734146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.734146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.821519 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -130.580 Base-Backbone interact. energy: 0.094 local terms energy: -136.943116 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.087 (S_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: 338 Temperature: 1.000000 Total energy: -383.293152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.293152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565071 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.871 local terms energy: -131.232833 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.272 (S_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: 338 Temperature: 1.050000 Total energy: -385.634917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.668245 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -121.124 Base-Backbone interact. energy: 0.041 local terms energy: -126.155525 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.033 (S_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: -368.617314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.214432 (E_RNA) where: Base-Base interactions energy: -248.428 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.697 local terms energy: -120.088959 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.597 (S_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: 338 Temperature: 1.150000 Total energy: -339.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.156652 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.066 local terms energy: -107.615734 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.266 (S_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: 338 Temperature: 1.200000 Total energy: -331.965090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164622 (E_RNA) where: Base-Base interactions energy: -219.140 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.500 local terms energy: -112.524338 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.200 (S_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: 338 Temperature: 1.250000 Total energy: -317.509917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.969963 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -101.430 Base-Backbone interact. energy: -1.265 local terms energy: -113.858317 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.460 (S_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: 338 Temperature: 1.300000 Total energy: -343.804300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.804300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.804300 (E_RNA) where: Base-Base interactions energy: -225.697 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.953 local terms energy: -117.154463 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -34.465 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -257.073409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.763520 (E_RNA) where: Base-Base interactions energy: -169.140 where: short stacking energy: -80.351 Base-Backbone interact. energy: -0.860 local terms energy: -89.763095 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 2.690 (S_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: 339 Temperature: 0.900000 Total energy: -401.550602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.550602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.707899 (E_RNA) where: Base-Base interactions energy: -272.236 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.003 local terms energy: -129.468561 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -400.792373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.862350 (E_RNA) where: Base-Base interactions energy: -273.437 where: short stacking energy: -134.641 Base-Backbone interact. energy: -0.251 local terms energy: -127.174367 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.070 (S_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: 339 Temperature: 1.000000 Total energy: -393.221303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.221303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326196 (E_RNA) where: Base-Base interactions energy: -261.339 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.070 local terms energy: -131.916343 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.105 (S_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: 339 Temperature: 1.050000 Total energy: -384.694221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702929 (E_RNA) where: Base-Base interactions energy: -260.246 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.002 local terms energy: -124.454372 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.009 (S_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: 339 Temperature: 1.100000 Total energy: -361.936123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.936123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159379 (E_RNA) where: Base-Base interactions energy: -234.204 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.002 local terms energy: -127.953343 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.223 (S_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: 339 Temperature: 1.150000 Total energy: -350.989688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.989688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.032442 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.135 local terms energy: -116.934296 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.043 (S_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: 339 Temperature: 1.200000 Total energy: -314.022926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.022926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230173 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.103 local terms energy: -107.732154 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.207 (S_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: 339 Temperature: 1.250000 Total energy: -304.524590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.640287 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.792 local terms energy: -105.598720 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.116 (S_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: 339 Temperature: 1.300000 Total energy: -341.889551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.889551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.293943 (E_RNA) where: Base-Base interactions energy: -218.954 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.004 local terms energy: -123.336644 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.404 (S_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: 339 Temperature: 1.350000 Total energy: -252.919579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.919579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444473 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.723 local terms energy: -82.773275 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -406.327871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.327871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.349166 (E_RNA) where: Base-Base interactions energy: -275.814 where: short stacking energy: -130.324 Base-Backbone interact. energy: 1.021 local terms energy: -131.555859 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.021 (S_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: 340 Temperature: 0.950000 Total energy: -395.155081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.155081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.185706 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.175 local terms energy: -131.593990 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -394.595299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.785182 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.550 local terms energy: -123.706990 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.190 (S_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: 340 Temperature: 1.050000 Total energy: -382.982771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.982771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.268886 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -128.715 Base-Backbone interact. energy: 0.843 local terms energy: -116.815065 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.286 (S_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: 340 Temperature: 1.100000 Total energy: -348.509882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.509882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.584225 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.002 local terms energy: -117.230052 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.074 (S_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: 340 Temperature: 1.150000 Total energy: -333.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.072185 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.333 local terms energy: -114.823476 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -316.138492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.138492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.332930 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.664 local terms energy: -106.933920 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -318.801281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.801281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.099588 (E_RNA) where: Base-Base interactions energy: -208.234 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.056 local terms energy: -110.809614 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -301.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.263736 (E_RNA) where: Base-Base interactions energy: -195.378 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.703 local terms energy: -106.182485 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -249.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.238921 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -66.737 Base-Backbone interact. energy: -2.015 local terms energy: -101.120201 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -409.043293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.043293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.067503 (E_RNA) where: Base-Base interactions energy: -271.254 where: short stacking energy: -131.113 Base-Backbone interact. energy: -0.591 local terms energy: -137.221787 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -394.833102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.624264 (E_RNA) where: Base-Base interactions energy: -273.908 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.102 local terms energy: -121.613790 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.791 (S_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: 341 Temperature: 1.000000 Total energy: -400.047562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.047562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.118100 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.384 local terms energy: -131.770815 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.071 (S_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: 341 Temperature: 1.050000 Total energy: -357.548765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.548765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.623289 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.511 local terms energy: -124.034845 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.075 (S_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: 341 Temperature: 1.100000 Total energy: -366.547967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556526 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.039 local terms energy: -115.358259 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.009 (S_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: 341 Temperature: 1.150000 Total energy: -332.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560970 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.111 local terms energy: -108.387741 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.187 (S_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: 341 Temperature: 1.200000 Total energy: -353.382617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.417445 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.941 local terms energy: -103.596847 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -340.145400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.145400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146767 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.348 local terms energy: -108.463391 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -303.917701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.917701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013468 (E_RNA) where: Base-Base interactions energy: -191.015 where: short stacking energy: -97.012 Base-Backbone interact. energy: 0.241 local terms energy: -113.239875 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -264.305986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.305986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.912453 (E_RNA) where: Base-Base interactions energy: -182.713 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.175 local terms energy: -82.023725 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -403.530232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.530232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.530232 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.481 local terms energy: -136.159893 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.831 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -407.160800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.160800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.264318 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.626 local terms energy: -133.318221 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.104 (S_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: 342 Temperature: 1.000000 Total energy: -400.349242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.353691 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.392 local terms energy: -134.021128 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.004 (S_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: 342 Temperature: 1.050000 Total energy: -346.613856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.641819 (E_RNA) where: Base-Base interactions energy: -233.522 where: short stacking energy: -107.522 Base-Backbone interact. energy: -1.221 local terms energy: -111.898870 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.028 (S_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: 342 Temperature: 1.100000 Total energy: -342.236039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464299 (E_RNA) where: Base-Base interactions energy: -225.632 where: short stacking energy: -94.981 Base-Backbone interact. energy: -0.346 local terms energy: -116.486672 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.228 (S_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: 342 Temperature: 1.150000 Total energy: -367.338671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.338671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506911 (E_RNA) where: Base-Base interactions energy: -247.698 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.001 local terms energy: -119.807972 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.168 (S_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: 342 Temperature: 1.200000 Total energy: -334.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.390422 (E_RNA) where: Base-Base interactions energy: -228.675 where: short stacking energy: -111.687 Base-Backbone interact. energy: -0.163 local terms energy: -105.551935 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -302.957571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.957571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.853010 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -90.201 Base-Backbone interact. energy: -0.408 local terms energy: -101.333699 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -287.715698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.715698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.948304 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -84.923 Base-Backbone interact. energy: -1.005 local terms energy: -101.921584 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.233 (S_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: 342 Temperature: 1.350000 Total energy: -287.462594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.462594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.098873 (E_RNA) where: Base-Base interactions energy: -198.263 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.481 local terms energy: -89.355708 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -413.645681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.645681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.773143 (E_RNA) where: Base-Base interactions energy: -271.102 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.306 local terms energy: -142.364808 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -396.295821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.568351 (E_RNA) where: Base-Base interactions energy: -271.813 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.467 local terms energy: -124.287739 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.273 (S_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: 343 Temperature: 1.000000 Total energy: -386.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.919925 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.004 local terms energy: -129.361748 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.176 (S_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: 343 Temperature: 1.050000 Total energy: -370.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408684 (E_RNA) where: Base-Base interactions energy: -241.812 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.282 local terms energy: -129.314869 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -336.980311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.980311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.477671 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.189 local terms energy: -112.234846 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.497 (S_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: 343 Temperature: 1.150000 Total energy: -360.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425109 (E_RNA) where: Base-Base interactions energy: -241.175 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.524 local terms energy: -118.726354 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -315.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191023 (E_RNA) where: Base-Base interactions energy: -196.933 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.473 local terms energy: -118.784931 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.375 (S_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: 343 Temperature: 1.250000 Total energy: -303.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.051219 (E_RNA) where: Base-Base interactions energy: -203.663 where: short stacking energy: -94.323 Base-Backbone interact. energy: 1.561 local terms energy: -101.949352 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.264 (S_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: 343 Temperature: 1.300000 Total energy: -295.069219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.069219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337723 (E_RNA) where: Base-Base interactions energy: -188.906 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.276 local terms energy: -106.155576 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -303.277729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662624 (E_RNA) where: Base-Base interactions energy: -203.114 where: short stacking energy: -97.563 Base-Backbone interact. energy: 0.645 local terms energy: -101.193595 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -404.127563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.209366 (E_RNA) where: Base-Base interactions energy: -264.518 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.619 local terms energy: -139.072683 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -410.809303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.809303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.920489 (E_RNA) where: Base-Base interactions energy: -280.196 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.260 local terms energy: -130.465016 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 0.111 (S_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: 344 Temperature: 1.000000 Total energy: -391.638742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.638742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907346 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.712 local terms energy: -128.959834 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.269 (S_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: 344 Temperature: 1.050000 Total energy: -356.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848007 (E_RNA) where: Base-Base interactions energy: -236.311 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.416 local terms energy: -120.120918 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.236 (S_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: 344 Temperature: 1.100000 Total energy: -362.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.395136 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.004 local terms energy: -121.953291 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.226 (S_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: 344 Temperature: 1.150000 Total energy: -351.069563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.235759 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -110.660 Base-Backbone interact. energy: -0.111 local terms energy: -121.576982 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 1.166 (S_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: 344 Temperature: 1.200000 Total energy: -308.916982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.916982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.046116 (E_RNA) where: Base-Base interactions energy: -200.888 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.236 local terms energy: -107.922105 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.129 (S_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: 344 Temperature: 1.250000 Total energy: -328.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.096222 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -101.304 Base-Backbone interact. energy: -0.322 local terms energy: -105.640200 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.062 (S_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: 344 Temperature: 1.300000 Total energy: -303.578553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.732173 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -97.622 Base-Backbone interact. energy: -1.132 local terms energy: -105.917783 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.154 (S_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: 344 Temperature: 1.350000 Total energy: -293.176857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.176857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.365932 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.098 local terms energy: -100.342395 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -408.203895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.203895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.242965 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.762 local terms energy: -128.897303 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -399.840902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.919765 (E_RNA) where: Base-Base interactions energy: -270.863 where: short stacking energy: -132.542 Base-Backbone interact. energy: 0.029 local terms energy: -129.086512 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.079 (S_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: 345 Temperature: 1.000000 Total energy: -394.958727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.958727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.987728 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.602 local terms energy: -119.423392 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.029 (S_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: 345 Temperature: 1.050000 Total energy: -369.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.150541 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.102 local terms energy: -126.062938 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.074 (S_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: 345 Temperature: 1.100000 Total energy: -372.733109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.733109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.841754 (E_RNA) where: Base-Base interactions energy: -248.321 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.019 local terms energy: -124.501265 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.109 (S_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: 345 Temperature: 1.150000 Total energy: -320.937707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.937707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.192280 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -97.699 Base-Backbone interact. energy: -1.267 local terms energy: -115.194164 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.255 (S_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: 345 Temperature: 1.200000 Total energy: -333.973195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.224010 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -105.232 Base-Backbone interact. energy: -0.486 local terms energy: -111.034866 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -341.236124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.618501 (E_RNA) where: Base-Base interactions energy: -225.425 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.307 local terms energy: -115.886403 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.382 (S_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: 345 Temperature: 1.300000 Total energy: -314.853963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.853963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099126 (E_RNA) where: Base-Base interactions energy: -212.008 where: short stacking energy: -96.730 Base-Backbone interact. energy: -0.244 local terms energy: -102.847003 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.245 (S_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: 345 Temperature: 1.350000 Total energy: -289.814799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.814799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.388439 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.375 local terms energy: -96.681705 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -405.460172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.460172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.508688 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -134.646 Base-Backbone interact. energy: -0.835 local terms energy: -137.678845 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -400.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.218762 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.057 local terms energy: -138.667628 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.663 (S_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: 346 Temperature: 1.000000 Total energy: -388.697482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714221 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.444 local terms energy: -124.754114 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.017 (S_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: 346 Temperature: 1.050000 Total energy: -374.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.608583 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -115.609 Base-Backbone interact. energy: 2.231 local terms energy: -118.516626 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -388.078870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168271 (E_RNA) where: Base-Base interactions energy: -266.454 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.241 local terms energy: -121.473307 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.089 (S_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: 346 Temperature: 1.150000 Total energy: -352.118640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.118640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.462315 (E_RNA) where: Base-Base interactions energy: -234.492 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.413 local terms energy: -117.557685 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -335.084230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.084230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.832839 (E_RNA) where: Base-Base interactions energy: -220.454 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.439 local terms energy: -114.940285 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.749 (S_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: 346 Temperature: 1.250000 Total energy: -337.296383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.296383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.734988 (E_RNA) where: Base-Base interactions energy: -232.319 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.117 local terms energy: -105.299424 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -300.265410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.265410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696803 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -94.659 Base-Backbone interact. energy: 0.566 local terms energy: -107.088909 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.431 (S_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: 346 Temperature: 1.350000 Total energy: -287.903834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.903834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.118182 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.214 local terms energy: -101.469999 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -414.453786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.453786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668994 (E_RNA) where: Base-Base interactions energy: -281.426 where: short stacking energy: -136.386 Base-Backbone interact. energy: -0.466 local terms energy: -132.776968 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -391.033467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.033467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265754 (E_RNA) where: Base-Base interactions energy: -262.789 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.041 local terms energy: -128.436221 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.232 (S_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: -387.586961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087910 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -126.679 Base-Backbone interact. energy: -0.837 local terms energy: -121.845859 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.501 (S_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: 347 Temperature: 1.050000 Total energy: -382.278995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.278995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853592 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.322 local terms energy: -119.622495 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.575 (S_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: 347 Temperature: 1.100000 Total energy: -382.848577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029694 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -124.920 Base-Backbone interact. energy: -1.614 local terms energy: -121.873768 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.181 (S_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: 347 Temperature: 1.150000 Total energy: -316.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.738686 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.819 local terms energy: -113.014678 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -307.100389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.100389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.379562 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.314 local terms energy: -103.317027 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 1.279 (S_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: 347 Temperature: 1.250000 Total energy: -339.019658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.019658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.179653 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -100.925 Base-Backbone interact. energy: 0.260 local terms energy: -111.892377 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -309.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.991360 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -73.950 Base-Backbone interact. energy: 0.423 local terms energy: -102.666666 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.303 (S_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: 347 Temperature: 1.350000 Total energy: -306.762518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.762518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.991794 (E_RNA) where: Base-Base interactions energy: -209.870 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.541 local terms energy: -96.580523 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.229 (S_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: 348 Temperature: 0.900000 Total energy: -414.588984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.600119 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.238 local terms energy: -145.495923 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -396.442372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.442372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.571406 (E_RNA) where: Base-Base interactions energy: -271.507 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.702 local terms energy: -124.362357 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.129 (S_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: 348 Temperature: 1.000000 Total energy: -397.082769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.098147 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -126.348 Base-Backbone interact. energy: -1.344 local terms energy: -128.534864 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -378.699258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.756535 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.015 local terms energy: -125.409588 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -342.155693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.155693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535804 (E_RNA) where: Base-Base interactions energy: -234.964 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.107 local terms energy: -107.465331 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.380 (S_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: 348 Temperature: 1.150000 Total energy: -339.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.393651 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.318 local terms energy: -102.515735 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -318.592295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717626 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -89.911 Base-Backbone interact. energy: -0.618 local terms energy: -100.270026 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.125 (S_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: 348 Temperature: 1.250000 Total energy: -315.126600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.495229 (E_RNA) where: Base-Base interactions energy: -207.297 where: short stacking energy: -98.286 Base-Backbone interact. energy: 0.447 local terms energy: -108.644851 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -296.340774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.340774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.507392 (E_RNA) where: Base-Base interactions energy: -190.051 where: short stacking energy: -94.955 Base-Backbone interact. energy: -0.592 local terms energy: -105.863499 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.167 (S_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: 348 Temperature: 1.350000 Total energy: -291.940499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.940499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.336950 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.142 local terms energy: -92.496996 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.396 (S_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: 349 Temperature: 0.900000 Total energy: -407.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.037062 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.312 local terms energy: -133.709303 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -395.844145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.844145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.844145 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.937 local terms energy: -131.997706 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -387.140629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.140629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178292 (E_RNA) where: Base-Base interactions energy: -257.402 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.287 local terms energy: -129.489492 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -363.618104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.618104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956605 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -116.850 Base-Backbone interact. energy: -1.243 local terms energy: -116.290865 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -335.517145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.517145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.510715 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.193 local terms energy: -113.971288 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 1.994 (S_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: 349 Temperature: 1.150000 Total energy: -329.217273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.217273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847511 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.015 local terms energy: -98.472546 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -323.567424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.648203 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -100.958 Base-Backbone interact. energy: -1.281 local terms energy: -105.804308 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.081 (S_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: 349 Temperature: 1.250000 Total energy: -317.399015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.602474 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -92.928 Base-Backbone interact. energy: -1.211 local terms energy: -95.521470 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.203 (S_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: 349 Temperature: 1.300000 Total energy: -303.128034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.324666 (E_RNA) where: Base-Base interactions energy: -203.370 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.093 local terms energy: -99.861691 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.197 (S_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: 349 Temperature: 1.350000 Total energy: -277.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811262 (E_RNA) where: Base-Base interactions energy: -180.740 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.866 local terms energy: -97.205406 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.880 (S_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: 350 Temperature: 0.900000 Total energy: -409.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.612993 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.006 local terms energy: -140.005441 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -396.462245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.462245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.476337 (E_RNA) where: Base-Base interactions energy: -258.888 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.173 local terms energy: -137.414777 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -399.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.747102 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -129.487 Base-Backbone interact. energy: -0.690 local terms energy: -127.869035 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.436 (S_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: 350 Temperature: 1.050000 Total energy: -364.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.794011 (E_RNA) where: Base-Base interactions energy: -237.596 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.767 local terms energy: -126.431298 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.365 (S_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: -335.304814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356740 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.348 local terms energy: -107.518460 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.052 (S_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: 350 Temperature: 1.150000 Total energy: -321.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.221528 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.154 local terms energy: -108.343516 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.065 (S_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: 350 Temperature: 1.200000 Total energy: -332.375436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.375436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.673264 (E_RNA) where: Base-Base interactions energy: -218.771 where: short stacking energy: -106.462 Base-Backbone interact. energy: 0.722 local terms energy: -114.624010 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -343.410320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.410320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.521364 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.859 local terms energy: -117.348941 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.111 (S_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: 350 Temperature: 1.300000 Total energy: -319.677940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.782976 (E_RNA) where: Base-Base interactions energy: -202.725 where: short stacking energy: -92.022 Base-Backbone interact. energy: -2.580 local terms energy: -114.478030 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.105 (S_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: 350 Temperature: 1.350000 Total energy: -267.570291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.570291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443057 (E_RNA) where: Base-Base interactions energy: -177.468 where: short stacking energy: -74.664 Base-Backbone interact. energy: -0.116 local terms energy: -90.859257 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.873 (S_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: 351 Temperature: 0.900000 Total energy: -405.187578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.187578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.217465 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.293 local terms energy: -125.865628 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -401.173192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.173192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.236256 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.052 local terms energy: -137.852122 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.063 (S_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: 351 Temperature: 1.000000 Total energy: -389.288557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300199 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.659 local terms energy: -127.214292 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.012 (S_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: 351 Temperature: 1.050000 Total energy: -363.033105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.033105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235504 (E_RNA) where: Base-Base interactions energy: -249.814 where: short stacking energy: -120.091 Base-Backbone interact. energy: -0.097 local terms energy: -113.324798 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -369.786871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.786871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.385738 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.680 local terms energy: -114.664842 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.599 (S_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: 351 Temperature: 1.150000 Total energy: -357.360877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.360877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493375 (E_RNA) where: Base-Base interactions energy: -245.025 where: short stacking energy: -115.184 Base-Backbone interact. energy: -1.915 local terms energy: -110.553410 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.132 (S_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: 351 Temperature: 1.200000 Total energy: -333.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.307317 (E_RNA) where: Base-Base interactions energy: -226.999 where: short stacking energy: -101.653 Base-Backbone interact. energy: -0.519 local terms energy: -105.789824 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -334.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065543 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.509 local terms energy: -106.522423 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -317.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.283775 (E_RNA) where: Base-Base interactions energy: -213.751 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.075 local terms energy: -103.457947 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.198 (S_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: 351 Temperature: 1.350000 Total energy: -284.643024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.643024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.192889 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.083 local terms energy: -86.611992 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -409.342826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.342826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345501 (E_RNA) where: Base-Base interactions energy: -279.558 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.286 local terms energy: -129.500987 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.003 (S_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: 352 Temperature: 0.950000 Total energy: -410.097250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.097250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.279580 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.561 local terms energy: -135.147974 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.182 (S_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: 352 Temperature: 1.000000 Total energy: -393.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.608386 (E_RNA) where: Base-Base interactions energy: -261.700 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.083 local terms energy: -131.824867 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -376.572414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.572414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977656 (E_RNA) where: Base-Base interactions energy: -250.741 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.168 local terms energy: -126.069361 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -360.751716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.751716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.684530 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.131 local terms energy: -122.325790 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -354.508826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.779247 (E_RNA) where: Base-Base interactions energy: -243.807 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.428 local terms energy: -110.544672 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.270 (S_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: 352 Temperature: 1.200000 Total energy: -340.077985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.077985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.425182 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.510 local terms energy: -118.208010 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -344.317607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.395315 (E_RNA) where: Base-Base interactions energy: -231.443 where: short stacking energy: -97.597 Base-Backbone interact. energy: -0.125 local terms energy: -112.827416 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.078 (S_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: 352 Temperature: 1.300000 Total energy: -303.009131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.009131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.061272 (E_RNA) where: Base-Base interactions energy: -202.611 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.682 local terms energy: -99.768147 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -313.443739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.443739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797192 (E_RNA) where: Base-Base interactions energy: -207.859 where: short stacking energy: -94.515 Base-Backbone interact. energy: -2.403 local terms energy: -103.535366 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -397.598016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.598016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.629753 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -127.944 Base-Backbone interact. energy: -0.009 local terms energy: -120.829805 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.032 (S_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: 353 Temperature: 0.950000 Total energy: -396.264251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.264251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.322246 (E_RNA) where: Base-Base interactions energy: -271.296 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.693 local terms energy: -124.333766 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.058 (S_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: 353 Temperature: 1.000000 Total energy: -393.727162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116159 (E_RNA) where: Base-Base interactions energy: -268.957 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.388 local terms energy: -124.771319 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.389 (S_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: 353 Temperature: 1.050000 Total energy: -361.957195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.981042 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.001 local terms energy: -121.044774 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.024 (S_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: 353 Temperature: 1.100000 Total energy: -360.659744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826296 (E_RNA) where: Base-Base interactions energy: -233.402 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.301 local terms energy: -127.122708 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -342.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.544253 (E_RNA) where: Base-Base interactions energy: -226.601 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.108 local terms energy: -115.834681 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.213 (S_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: 353 Temperature: 1.200000 Total energy: -348.945683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.130693 (E_RNA) where: Base-Base interactions energy: -235.571 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.099 local terms energy: -113.460712 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.185 (S_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: 353 Temperature: 1.250000 Total energy: -300.173649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.173649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.255590 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -97.683 Base-Backbone interact. energy: -1.412 local terms energy: -102.142570 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.082 (S_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: 353 Temperature: 1.300000 Total energy: -335.386472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.386472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.462035 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.663 local terms energy: -109.787612 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -282.843517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.843517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.159082 (E_RNA) where: Base-Base interactions energy: -182.078 where: short stacking energy: -81.507 Base-Backbone interact. energy: -0.583 local terms energy: -100.498266 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -397.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401970 (E_RNA) where: Base-Base interactions energy: -264.619 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.002 local terms energy: -132.781441 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.049 (S_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: 354 Temperature: 0.950000 Total energy: -395.190528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.190528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316326 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.719 local terms energy: -129.304345 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -391.221164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.338006 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -133.138 Base-Backbone interact. energy: -0.038 local terms energy: -121.602979 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.117 (S_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: 354 Temperature: 1.050000 Total energy: -377.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.305907 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.676 local terms energy: -119.969989 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.281 (S_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: 354 Temperature: 1.100000 Total energy: -375.909601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.909601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.034720 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.077 local terms energy: -125.050492 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.125 (S_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: 354 Temperature: 1.150000 Total energy: -316.731141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.731141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858718 (E_RNA) where: Base-Base interactions energy: -205.492 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.237 local terms energy: -111.129942 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.128 (S_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: 354 Temperature: 1.200000 Total energy: -331.836962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.836962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157307 (E_RNA) where: Base-Base interactions energy: -218.091 where: short stacking energy: -107.006 Base-Backbone interact. energy: -0.222 local terms energy: -113.844357 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.320 (S_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: 354 Temperature: 1.250000 Total energy: -337.186349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.186349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.281837 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -111.401 Base-Backbone interact. energy: -0.158 local terms energy: -106.966091 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.095 (S_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: 354 Temperature: 1.300000 Total energy: -299.940926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.940926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.024912 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -91.940 Base-Backbone interact. energy: -0.488 local terms energy: -97.513711 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.084 (S_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: 354 Temperature: 1.350000 Total energy: -292.210716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.210716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483124 (E_RNA) where: Base-Base interactions energy: -192.701 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.528 local terms energy: -99.253382 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -404.806712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.806712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862836 (E_RNA) where: Base-Base interactions energy: -274.258 where: short stacking energy: -130.810 Base-Backbone interact. energy: 0.288 local terms energy: -130.892944 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.056 (S_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: 355 Temperature: 0.950000 Total energy: -398.998272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041194 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -133.232 Base-Backbone interact. energy: 0.140 local terms energy: -129.189170 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -402.495428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.495428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.559534 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -128.124 Base-Backbone interact. energy: -0.013 local terms energy: -131.532735 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.064 (S_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: 355 Temperature: 1.050000 Total energy: -390.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791665 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -128.379 Base-Backbone interact. energy: 0.025 local terms energy: -130.834821 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.059 (S_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: 355 Temperature: 1.100000 Total energy: -355.467119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.467119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.674315 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.127 local terms energy: -119.067678 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.207 (S_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: 355 Temperature: 1.150000 Total energy: -369.786547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.786547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.852366 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.842 local terms energy: -118.022565 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -336.744329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.744329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755132 (E_RNA) where: Base-Base interactions energy: -216.629 where: short stacking energy: -108.321 Base-Backbone interact. energy: -1.144 local terms energy: -118.981812 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -293.559228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.559228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.392400 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.155 local terms energy: -94.501556 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.833 (S_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: 355 Temperature: 1.300000 Total energy: -320.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.141845 (E_RNA) where: Base-Base interactions energy: -214.155 where: short stacking energy: -88.441 Base-Backbone interact. energy: -0.088 local terms energy: -106.898628 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.150 (S_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: 355 Temperature: 1.350000 Total energy: -290.023527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.023527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029196 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.272 local terms energy: -98.225608 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.006 (S_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: 356 Temperature: 0.900000 Total energy: -406.053569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.053569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.056822 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -131.141 Base-Backbone interact. energy: 0.147 local terms energy: -130.701176 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -401.551379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.551379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.551379 (E_RNA) where: Base-Base interactions energy: -273.605 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.211 local terms energy: -127.735883 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -34.658 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -388.013734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.013734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.170900 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -119.266 Base-Backbone interact. energy: -1.401 local terms energy: -131.989702 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.157 (S_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: 356 Temperature: 1.050000 Total energy: -400.593733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.593733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623459 (E_RNA) where: Base-Base interactions energy: -262.133 where: short stacking energy: -124.321 Base-Backbone interact. energy: -0.753 local terms energy: -137.738300 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -370.690705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690705 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.313 local terms energy: -109.684966 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -18.700 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -353.569390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.651157 (E_RNA) where: Base-Base interactions energy: -246.802 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.377 local terms energy: -106.472267 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -337.552453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.552453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881030 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -93.377 Base-Backbone interact. energy: 2.018 local terms energy: -124.922846 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -324.705262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057089 (E_RNA) where: Base-Base interactions energy: -209.891 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.364 local terms energy: -114.802274 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.352 (S_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: 356 Temperature: 1.300000 Total energy: -299.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.182442 (E_RNA) where: Base-Base interactions energy: -195.231 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.413 local terms energy: -104.538192 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.229 (S_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: 356 Temperature: 1.350000 Total energy: -291.767301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.767301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.859615 (E_RNA) where: Base-Base interactions energy: -204.189 where: short stacking energy: -88.442 Base-Backbone interact. energy: 2.960 local terms energy: -90.630681 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.092 (S_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: 357 Temperature: 0.900000 Total energy: -409.141973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152794 (E_RNA) where: Base-Base interactions energy: -281.033 where: short stacking energy: -136.071 Base-Backbone interact. energy: -0.595 local terms energy: -127.525518 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -403.774282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.888491 (E_RNA) where: Base-Base interactions energy: -267.628 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.086 local terms energy: -136.175281 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.114 (S_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: 357 Temperature: 1.000000 Total energy: -398.053378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.080694 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -123.030 Base-Backbone interact. energy: 0.622 local terms energy: -132.895444 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.027 (S_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: 357 Temperature: 1.050000 Total energy: -380.919577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.919577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.015190 (E_RNA) where: Base-Base interactions energy: -258.142 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.484 local terms energy: -122.389348 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -359.800421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.800421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.007781 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.110 local terms energy: -117.682545 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -327.632217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.632217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713328 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.084 local terms energy: -81.436780 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.081 (S_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: 357 Temperature: 1.200000 Total energy: -337.440866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.440866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874062 (E_RNA) where: Base-Base interactions energy: -220.491 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.217 local terms energy: -117.165429 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -330.222913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.222913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580411 (E_RNA) where: Base-Base interactions energy: -219.028 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.860 local terms energy: -110.692153 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.357 (S_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: 357 Temperature: 1.300000 Total energy: -301.323440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.323440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.593130 (E_RNA) where: Base-Base interactions energy: -198.047 where: short stacking energy: -94.393 Base-Backbone interact. energy: -0.515 local terms energy: -103.030446 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.270 (S_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: -247.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.734690 (E_RNA) where: Base-Base interactions energy: -171.416 where: short stacking energy: -79.974 Base-Backbone interact. energy: -0.250 local terms energy: -81.068746 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -10.476 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -409.724231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.724231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.780793 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -130.793 Base-Backbone interact. energy: -2.131 local terms energy: -136.309448 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.057 (S_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: 358 Temperature: 0.950000 Total energy: -395.479384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629826 (E_RNA) where: Base-Base interactions energy: -265.966 where: short stacking energy: -127.207 Base-Backbone interact. energy: -1.414 local terms energy: -128.250418 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.150 (S_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: 358 Temperature: 1.000000 Total energy: -391.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759819 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -122.281 Base-Backbone interact. energy: -1.142 local terms energy: -136.449467 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.178 (S_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: 358 Temperature: 1.050000 Total energy: -387.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.296096 (E_RNA) where: Base-Base interactions energy: -268.087 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.866 local terms energy: -118.342938 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.021 (S_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: 358 Temperature: 1.100000 Total energy: -358.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924155 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -110.407 Base-Backbone interact. energy: 0.038 local terms energy: -116.550381 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -345.821633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.821633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855221 (E_RNA) where: Base-Base interactions energy: -237.468 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.223 local terms energy: -108.164336 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -326.087505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.087505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.627475 (E_RNA) where: Base-Base interactions energy: -222.099 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.696 local terms energy: -103.832994 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.540 (S_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: 358 Temperature: 1.250000 Total energy: -307.945657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.189564 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.590 local terms energy: -103.362615 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 1.244 (S_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: 358 Temperature: 1.300000 Total energy: -322.561456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.608284 (E_RNA) where: Base-Base interactions energy: -212.158 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.466 local terms energy: -109.984518 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.047 (S_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: 358 Temperature: 1.350000 Total energy: -278.223037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.223037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.266750 (E_RNA) where: Base-Base interactions energy: -174.982 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.830 local terms energy: -103.454468 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -408.825244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.825244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.932683 (E_RNA) where: Base-Base interactions energy: -275.234 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.213 local terms energy: -133.485257 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -404.524996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.524996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.578278 (E_RNA) where: Base-Base interactions energy: -273.412 where: short stacking energy: -130.166 Base-Backbone interact. energy: -1.706 local terms energy: -129.460914 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.053 (S_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: 359 Temperature: 1.000000 Total energy: -389.807064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.817874 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.639 local terms energy: -121.986468 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.011 (S_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: 359 Temperature: 1.050000 Total energy: -391.599838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.599838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843815 (E_RNA) where: Base-Base interactions energy: -271.451 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.695 local terms energy: -119.698232 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.244 (S_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: 359 Temperature: 1.100000 Total energy: -328.058162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.292312 (E_RNA) where: Base-Base interactions energy: -215.448 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.368 local terms energy: -112.476054 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.234 (S_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: -350.186571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.291633 (E_RNA) where: Base-Base interactions energy: -239.454 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.088 local terms energy: -110.750024 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -330.135230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243031 (E_RNA) where: Base-Base interactions energy: -216.003 where: short stacking energy: -105.739 Base-Backbone interact. energy: -0.082 local terms energy: -114.157710 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.108 (S_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: 359 Temperature: 1.250000 Total energy: -327.261131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.261131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.662292 (E_RNA) where: Base-Base interactions energy: -223.051 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.296 local terms energy: -104.315459 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -292.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.220867 (E_RNA) where: Base-Base interactions energy: -194.346 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.381 local terms energy: -98.494069 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.521 (S_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: 359 Temperature: 1.350000 Total energy: -287.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.044313 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.795 local terms energy: -91.975538 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -400.928876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.928876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.962394 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.865 local terms energy: -132.586787 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -399.926261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.002749 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -128.992 Base-Backbone interact. energy: -0.018 local terms energy: -130.480460 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -371.416652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.416652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.527081 (E_RNA) where: Base-Base interactions energy: -249.004 where: short stacking energy: -109.095 Base-Backbone interact. energy: 0.525 local terms energy: -123.047891 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.110 (S_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: 360 Temperature: 1.050000 Total energy: -392.511772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.511772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526226 (E_RNA) where: Base-Base interactions energy: -277.128 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.527 local terms energy: -114.871405 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.014 (S_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: 360 Temperature: 1.100000 Total energy: -374.821176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984020 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -123.672 Base-Backbone interact. energy: 0.506 local terms energy: -113.685601 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.163 (S_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: 360 Temperature: 1.150000 Total energy: -340.258039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.258039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.340943 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.098 local terms energy: -109.599957 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -326.171503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.171503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.735651 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.406 local terms energy: -108.358001 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.564 (S_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: 360 Temperature: 1.250000 Total energy: -309.242809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.242809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.367801 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -91.010 Base-Backbone interact. energy: 1.531 local terms energy: -112.674609 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.125 (S_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: 360 Temperature: 1.300000 Total energy: -301.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872341 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.184 local terms energy: -98.799307 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -304.204793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.300696 (E_RNA) where: Base-Base interactions energy: -199.666 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.398 local terms energy: -104.236692 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -419.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.600244 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.632 local terms energy: -140.356811 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.178 (S_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: 361 Temperature: 0.950000 Total energy: -401.862984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.862984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.171394 (E_RNA) where: Base-Base interactions energy: -271.140 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.000 local terms energy: -131.030958 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.308 (S_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: 361 Temperature: 1.000000 Total energy: -380.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.526181 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.958 local terms energy: -119.408397 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.032 (S_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: 361 Temperature: 1.050000 Total energy: -393.511014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.723707 (E_RNA) where: Base-Base interactions energy: -275.797 where: short stacking energy: -118.553 Base-Backbone interact. energy: -0.677 local terms energy: -117.249119 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.213 (S_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: 361 Temperature: 1.100000 Total energy: -353.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.440924 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -109.907 Base-Backbone interact. energy: -1.452 local terms energy: -113.901193 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -352.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.739835 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.006 local terms energy: -117.997655 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -332.300538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.694775 (E_RNA) where: Base-Base interactions energy: -220.727 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.581 local terms energy: -111.386982 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.394 (S_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: 361 Temperature: 1.250000 Total energy: -308.743652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.743652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.858728 (E_RNA) where: Base-Base interactions energy: -197.404 where: short stacking energy: -94.202 Base-Backbone interact. energy: -1.019 local terms energy: -110.436193 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.115 (S_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: 361 Temperature: 1.300000 Total energy: -309.090787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.095005 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.168 local terms energy: -106.460084 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -305.000303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.000303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208863 (E_RNA) where: Base-Base interactions energy: -205.432 where: short stacking energy: -101.903 Base-Backbone interact. energy: 0.627 local terms energy: -100.403870 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -404.135755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.322426 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.320 local terms energy: -134.050986 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.187 (S_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: 362 Temperature: 0.950000 Total energy: -390.970274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074584 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -117.833 Base-Backbone interact. energy: -1.303 local terms energy: -129.924597 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.104 (S_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: 362 Temperature: 1.000000 Total energy: -384.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.448931 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -105.254 Base-Backbone interact. energy: 0.807 local terms energy: -122.814682 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.260 (S_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: -373.499908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.499908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.523784 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.002 local terms energy: -114.140643 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -363.683559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.683559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.922721 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.459 local terms energy: -116.699891 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.239 (S_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: -376.165121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.165121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.218899 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -124.959 Base-Backbone interact. energy: 1.739 local terms energy: -127.504295 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.054 (S_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: 362 Temperature: 1.200000 Total energy: -339.137693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.137693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.276817 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.225 local terms energy: -103.946995 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -318.184381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.184381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.512297 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.591 local terms energy: -108.411729 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -328.951644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.951644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.180000 (E_RNA) where: Base-Base interactions energy: -219.638 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.076 local terms energy: -109.465630 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -253.904301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.904301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.529697 (E_RNA) where: Base-Base interactions energy: -159.766 where: short stacking energy: -80.769 Base-Backbone interact. energy: -1.040 local terms energy: -94.722919 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -409.090378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.090378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184334 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.333 local terms energy: -135.169040 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.094 (S_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: 363 Temperature: 0.950000 Total energy: -399.940167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.940167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.063065 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.213 local terms energy: -140.345400 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.123 (S_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: 363 Temperature: 1.000000 Total energy: -396.464448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.464448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.667940 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.594 local terms energy: -120.871053 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -384.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030434 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -117.538 Base-Backbone interact. energy: 0.310 local terms energy: -131.182512 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.074 (S_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: -364.812385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.812385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877871 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.091 local terms energy: -118.357676 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.065 (S_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: 363 Temperature: 1.150000 Total energy: -361.751125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.751125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755635 (E_RNA) where: Base-Base interactions energy: -240.162 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.233 local terms energy: -121.360450 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.005 (S_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: 363 Temperature: 1.200000 Total energy: -330.258011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.304443 (E_RNA) where: Base-Base interactions energy: -217.313 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.006 local terms energy: -112.985471 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -309.630890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.630890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.807737 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.027 local terms energy: -107.313885 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -292.778472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.778472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852380 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -80.878 Base-Backbone interact. energy: -0.059 local terms energy: -115.979457 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -274.675827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413801 (E_RNA) where: Base-Base interactions energy: -170.964 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.103 local terms energy: -104.346688 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -21.928 Dist. restrs. and SS energy: 0.738 (S_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: 364 Temperature: 0.900000 Total energy: -405.797937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.993718 (E_RNA) where: Base-Base interactions energy: -273.575 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.095 local terms energy: -132.514053 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -399.060026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.117394 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -125.053 Base-Backbone interact. energy: -1.155 local terms energy: -136.293249 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.057 (S_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: 364 Temperature: 1.000000 Total energy: -390.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131863 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -121.396 Base-Backbone interact. energy: 1.810 local terms energy: -124.099327 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -385.590986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600643 (E_RNA) where: Base-Base interactions energy: -258.740 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.298 local terms energy: -126.563065 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.010 (S_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: 364 Temperature: 1.100000 Total energy: -385.501273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.653428 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.842 local terms energy: -122.159387 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.152 (S_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: 364 Temperature: 1.150000 Total energy: -347.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052251 (E_RNA) where: Base-Base interactions energy: -227.523 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.152 local terms energy: -120.377486 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.727 (S_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: 364 Temperature: 1.200000 Total energy: -318.437988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776289 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.099 local terms energy: -113.398403 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.338 (S_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: 364 Temperature: 1.250000 Total energy: -304.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.608205 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -93.272 Base-Backbone interact. energy: -0.183 local terms energy: -101.674805 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -279.646982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001465 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.940 local terms energy: -93.629685 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -289.251805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.251805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.421411 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.190 local terms energy: -91.898780 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.170 (S_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: 365 Temperature: 0.900000 Total energy: -403.900097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.900097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941810 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -131.875 Base-Backbone interact. energy: -0.203 local terms energy: -132.166748 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.042 (S_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: 365 Temperature: 0.950000 Total energy: -389.435233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.541185 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.394 local terms energy: -124.270411 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -392.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585353 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -123.198 Base-Backbone interact. energy: -1.201 local terms energy: -132.280264 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.221 (S_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: 365 Temperature: 1.050000 Total energy: -391.087134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.087134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.115171 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -121.696 Base-Backbone interact. energy: -0.000 local terms energy: -131.091332 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -360.772223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.772223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.662888 (E_RNA) where: Base-Base interactions energy: -243.538 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.948 local terms energy: -117.176284 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.891 (S_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: 365 Temperature: 1.150000 Total energy: -314.940429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.940429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.047545 (E_RNA) where: Base-Base interactions energy: -211.992 where: short stacking energy: -102.062 Base-Backbone interact. energy: 0.122 local terms energy: -103.178047 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.107 (S_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: 365 Temperature: 1.200000 Total energy: -334.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081049 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -96.602 Base-Backbone interact. energy: -0.671 local terms energy: -117.040921 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.264 (S_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: 365 Temperature: 1.250000 Total energy: -316.173952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.223342 (E_RNA) where: Base-Base interactions energy: -214.990 where: short stacking energy: -89.596 Base-Backbone interact. energy: 3.394 local terms energy: -104.626938 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -288.698450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.903538 (E_RNA) where: Base-Base interactions energy: -200.420 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.004 local terms energy: -88.479314 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -291.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.327797 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.081 local terms energy: -98.568773 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.370 (S_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: 366 Temperature: 0.900000 Total energy: -404.836324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.836324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.383927 (E_RNA) where: Base-Base interactions energy: -266.622 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.198 local terms energy: -138.564458 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.548 (S_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: 366 Temperature: 0.950000 Total energy: -399.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.938022 (E_RNA) where: Base-Base interactions energy: -269.414 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.859 local terms energy: -129.665220 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.098 (S_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: 366 Temperature: 1.000000 Total energy: -394.450572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.450572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.501196 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.001 local terms energy: -129.807374 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.051 (S_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: 366 Temperature: 1.050000 Total energy: -376.126035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.126035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253404 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.199 local terms energy: -119.201404 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.127 (S_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: 366 Temperature: 1.100000 Total energy: -323.184454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.184454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612701 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -103.116 Base-Backbone interact. energy: -1.197 local terms energy: -101.011159 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -328.610558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.610558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.830616 (E_RNA) where: Base-Base interactions energy: -228.332 where: short stacking energy: -107.219 Base-Backbone interact. energy: -1.243 local terms energy: -99.254812 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.220 (S_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: 366 Temperature: 1.200000 Total energy: -344.085518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155540 (E_RNA) where: Base-Base interactions energy: -225.749 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.617 local terms energy: -117.788902 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.070 (S_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: 366 Temperature: 1.250000 Total energy: -344.134862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.134862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528684 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.092 local terms energy: -120.561797 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -290.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.942144 (E_RNA) where: Base-Base interactions energy: -189.726 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.062 local terms energy: -101.154295 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -303.091593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.091593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.614934 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -95.539 Base-Backbone interact. energy: -0.679 local terms energy: -102.438891 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.523 (S_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: 367 Temperature: 0.900000 Total energy: -400.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.173612 (E_RNA) where: Base-Base interactions energy: -268.581 where: short stacking energy: -129.388 Base-Backbone interact. energy: -0.002 local terms energy: -131.590135 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.103 (S_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: 367 Temperature: 0.950000 Total energy: -404.114752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.114752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.144544 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.907 local terms energy: -138.153188 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.030 (S_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: 367 Temperature: 1.000000 Total energy: -395.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.674063 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.526 local terms energy: -137.093856 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -335.002285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.002285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.090633 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -110.285 Base-Backbone interact. energy: -1.076 local terms energy: -105.887893 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.088 (S_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: 367 Temperature: 1.100000 Total energy: -335.250076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.250076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.298593 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -108.605 Base-Backbone interact. energy: 0.978 local terms energy: -111.680360 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.049 (S_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: 367 Temperature: 1.150000 Total energy: -332.557243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.557243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911622 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.562 local terms energy: -109.364417 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -343.471225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.471225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.876778 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.005 local terms energy: -121.627988 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.406 (S_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: 367 Temperature: 1.250000 Total energy: -336.741265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.741265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881819 (E_RNA) where: Base-Base interactions energy: -233.257 where: short stacking energy: -102.064 Base-Backbone interact. energy: -0.799 local terms energy: -102.825452 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.141 (S_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: 367 Temperature: 1.300000 Total energy: -326.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.410675 (E_RNA) where: Base-Base interactions energy: -215.471 where: short stacking energy: -101.139 Base-Backbone interact. energy: -0.351 local terms energy: -110.589033 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -276.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.570372 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -89.542 Base-Backbone interact. energy: 2.073 local terms energy: -89.586662 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.953 (S_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: 368 Temperature: 0.900000 Total energy: -404.298990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.298990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.329757 (E_RNA) where: Base-Base interactions energy: -267.180 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.466 local terms energy: -136.683384 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.031 (S_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: 368 Temperature: 0.950000 Total energy: -401.797384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.807516 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.742 local terms energy: -133.226006 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.010 (S_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: 368 Temperature: 1.000000 Total energy: -388.682142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.682142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.735285 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.122 local terms energy: -127.244751 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -331.215267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.215267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318843 (E_RNA) where: Base-Base interactions energy: -216.519 where: short stacking energy: -97.642 Base-Backbone interact. energy: -1.138 local terms energy: -113.661629 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.104 (S_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: 368 Temperature: 1.100000 Total energy: -359.083250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.434239 (E_RNA) where: Base-Base interactions energy: -242.702 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.520 local terms energy: -116.213006 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.351 (S_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: 368 Temperature: 1.150000 Total energy: -345.578777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.578777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.768340 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.042 local terms energy: -114.716886 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.190 (S_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: 368 Temperature: 1.200000 Total energy: -357.691350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.071238 (E_RNA) where: Base-Base interactions energy: -236.905 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.204 local terms energy: -120.962005 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.380 (S_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: 368 Temperature: 1.250000 Total energy: -324.088503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.088503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.339105 (E_RNA) where: Base-Base interactions energy: -203.475 where: short stacking energy: -93.590 Base-Backbone interact. energy: -0.764 local terms energy: -120.100624 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.251 (S_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: 368 Temperature: 1.300000 Total energy: -306.839276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.839276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.228976 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.654 local terms energy: -112.637026 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.390 (S_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: 368 Temperature: 1.350000 Total energy: -291.852351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.852351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242041 (E_RNA) where: Base-Base interactions energy: -198.131 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.311 local terms energy: -93.800494 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.390 (S_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: 369 Temperature: 0.900000 Total energy: -411.817764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.817764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.931322 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -130.385 Base-Backbone interact. energy: -0.568 local terms energy: -135.775733 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.114 (S_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: 369 Temperature: 0.950000 Total energy: -403.204835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.204835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.310975 (E_RNA) where: Base-Base interactions energy: -269.593 where: short stacking energy: -127.285 Base-Backbone interact. energy: 0.323 local terms energy: -134.041766 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -384.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.275350 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.845 local terms energy: -116.789161 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.111 (S_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: 369 Temperature: 1.050000 Total energy: -354.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.417909 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -107.329 Base-Backbone interact. energy: -1.557 local terms energy: -118.866129 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.063 (S_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: 369 Temperature: 1.100000 Total energy: -349.490075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.490075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204274 (E_RNA) where: Base-Base interactions energy: -242.828 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.225 local terms energy: -107.151799 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.714 (S_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: 369 Temperature: 1.150000 Total energy: -355.758950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299347 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.001 local terms energy: -116.760189 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.540 (S_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: 369 Temperature: 1.200000 Total energy: -322.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.826632 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.871 local terms energy: -99.090164 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.036 (S_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: 369 Temperature: 1.250000 Total energy: -296.371848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.371848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.490718 (E_RNA) where: Base-Base interactions energy: -200.821 where: short stacking energy: -85.678 Base-Backbone interact. energy: -1.261 local terms energy: -94.409352 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.119 (S_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: 369 Temperature: 1.300000 Total energy: -313.529257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.529257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.679381 (E_RNA) where: Base-Base interactions energy: -213.031 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.369 local terms energy: -100.279651 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.150 (S_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: 369 Temperature: 1.350000 Total energy: -309.975987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.134685 (E_RNA) where: Base-Base interactions energy: -201.773 where: short stacking energy: -99.447 Base-Backbone interact. energy: -1.786 local terms energy: -106.575725 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -403.021165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.021165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.028354 (E_RNA) where: Base-Base interactions energy: -278.506 where: short stacking energy: -128.780 Base-Backbone interact. energy: 1.013 local terms energy: -125.534828 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.007 (S_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: 370 Temperature: 0.950000 Total energy: -391.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409569 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -124.712 Base-Backbone interact. energy: -1.905 local terms energy: -134.774843 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -387.827849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.827849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049286 (E_RNA) where: Base-Base interactions energy: -253.912 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.319 local terms energy: -133.818947 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -378.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687439 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -109.126 Base-Backbone interact. energy: -0.468 local terms energy: -126.163157 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -330.885003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.885003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.188414 (E_RNA) where: Base-Base interactions energy: -215.218 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.528 local terms energy: -115.443039 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.303 (S_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: 370 Temperature: 1.150000 Total energy: -340.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971425 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -119.533 Base-Backbone interact. energy: -0.037 local terms energy: -115.966689 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 2.546 (S_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: 370 Temperature: 1.200000 Total energy: -325.136622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.381499 (E_RNA) where: Base-Base interactions energy: -225.767 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.919 local terms energy: -98.696442 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.245 (S_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: 370 Temperature: 1.250000 Total energy: -304.586773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.586773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.995412 (E_RNA) where: Base-Base interactions energy: -203.972 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.293 local terms energy: -100.730096 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.409 (S_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: 370 Temperature: 1.300000 Total energy: -323.179550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.179550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.315344 (E_RNA) where: Base-Base interactions energy: -204.146 where: short stacking energy: -98.007 Base-Backbone interact. energy: -1.037 local terms energy: -118.133024 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.136 (S_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: -293.158150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.158150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.383627 (E_RNA) where: Base-Base interactions energy: -191.809 where: short stacking energy: -89.059 Base-Backbone interact. energy: 0.237 local terms energy: -101.811216 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.225 (S_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: 371 Temperature: 0.900000 Total energy: -409.413441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.413441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.456672 (E_RNA) where: Base-Base interactions energy: -275.000 where: short stacking energy: -136.273 Base-Backbone interact. energy: -0.073 local terms energy: -134.383785 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -390.098158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.157032 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.103 local terms energy: -127.948224 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.059 (S_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: 371 Temperature: 1.000000 Total energy: -394.001159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239435 (E_RNA) where: Base-Base interactions energy: -260.400 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.000 local terms energy: -133.838882 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -382.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.339582 (E_RNA) where: Base-Base interactions energy: -258.955 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.168 local terms energy: -123.216557 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -356.241535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.241535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478817 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.213 local terms energy: -108.763738 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -330.844884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.844884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922084 (E_RNA) where: Base-Base interactions energy: -217.413 where: short stacking energy: -99.356 Base-Backbone interact. energy: 0.521 local terms energy: -114.030115 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.077 (S_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: 371 Temperature: 1.200000 Total energy: -317.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.411886 (E_RNA) where: Base-Base interactions energy: -210.207 where: short stacking energy: -105.274 Base-Backbone interact. energy: -0.210 local terms energy: -106.994718 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.018 (S_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: 371 Temperature: 1.250000 Total energy: -322.485691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.485691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.499427 (E_RNA) where: Base-Base interactions energy: -214.002 where: short stacking energy: -102.348 Base-Backbone interact. energy: 0.159 local terms energy: -108.656858 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.014 (S_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: 371 Temperature: 1.300000 Total energy: -303.002262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.002262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.511387 (E_RNA) where: Base-Base interactions energy: -191.158 where: short stacking energy: -90.779 Base-Backbone interact. energy: -0.852 local terms energy: -111.501072 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.509 (S_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: 371 Temperature: 1.350000 Total energy: -311.559891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.559891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.663084 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.727 local terms energy: -108.837159 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -398.974563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.038581 (E_RNA) where: Base-Base interactions energy: -273.535 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.426 local terms energy: -125.077607 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -402.698229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.698229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.727557 (E_RNA) where: Base-Base interactions energy: -272.689 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.687 local terms energy: -129.351117 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.029 (S_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: 372 Temperature: 1.000000 Total energy: -392.537222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.537222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580680 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.307 local terms energy: -129.682585 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.043 (S_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: -387.486263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.486263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532329 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -123.117 Base-Backbone interact. energy: -1.662 local terms energy: -128.261574 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -349.917239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.917239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.362270 (E_RNA) where: Base-Base interactions energy: -229.382 where: short stacking energy: -112.816 Base-Backbone interact. energy: -1.416 local terms energy: -119.563882 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.445 (S_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: 372 Temperature: 1.150000 Total energy: -346.689852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.689852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.047759 (E_RNA) where: Base-Base interactions energy: -237.016 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.082 local terms energy: -109.949806 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -343.141571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.141571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.408218 (E_RNA) where: Base-Base interactions energy: -224.257 where: short stacking energy: -114.098 Base-Backbone interact. energy: -0.179 local terms energy: -118.972067 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.267 (S_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: 372 Temperature: 1.250000 Total energy: -306.296264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.296264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.481846 (E_RNA) where: Base-Base interactions energy: -209.046 where: short stacking energy: -94.676 Base-Backbone interact. energy: -0.215 local terms energy: -97.220795 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.186 (S_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: 372 Temperature: 1.300000 Total energy: -309.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.190307 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.164 local terms energy: -103.467805 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -322.701857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.701857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.842910 (E_RNA) where: Base-Base interactions energy: -234.370 where: short stacking energy: -111.181 Base-Backbone interact. energy: 0.053 local terms energy: -88.525374 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -394.331924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.487560 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.070 local terms energy: -135.582502 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.156 (S_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: 373 Temperature: 0.950000 Total energy: -406.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.019216 (E_RNA) where: Base-Base interactions energy: -276.977 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.407 local terms energy: -129.634785 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -390.769272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898392 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.018 local terms energy: -131.389125 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.129 (S_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: -377.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734089 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.001 local terms energy: -123.086065 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -350.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440743 (E_RNA) where: Base-Base interactions energy: -238.309 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.173 local terms energy: -111.958715 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.005 (S_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: 373 Temperature: 1.150000 Total energy: -344.413301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.413301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.498860 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.441 local terms energy: -113.181929 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -331.740536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842159 (E_RNA) where: Base-Base interactions energy: -228.245 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.928 local terms energy: -102.669182 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -313.608636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.674879 (E_RNA) where: Base-Base interactions energy: -211.126 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.315 local terms energy: -102.234081 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.066 (S_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: 373 Temperature: 1.300000 Total energy: -298.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.829468 (E_RNA) where: Base-Base interactions energy: -189.965 where: short stacking energy: -97.778 Base-Backbone interact. energy: 1.070 local terms energy: -115.934989 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -303.930311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.930311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.098861 (E_RNA) where: Base-Base interactions energy: -209.540 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.738 local terms energy: -93.820737 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.169 (S_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: 374 Temperature: 0.900000 Total energy: -396.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101006 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -133.263 Base-Backbone interact. energy: -2.043 local terms energy: -133.388386 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -379.269198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.269198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.410560 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -130.898 Base-Backbone interact. energy: -0.131 local terms energy: -125.390066 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.141 (S_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: 374 Temperature: 1.000000 Total energy: -392.819376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.819376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094913 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.119 local terms energy: -131.373012 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.276 (S_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: 374 Temperature: 1.050000 Total energy: -380.800962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.800962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.230481 (E_RNA) where: Base-Base interactions energy: -250.528 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.580 local terms energy: -130.121794 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.430 (S_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: 374 Temperature: 1.100000 Total energy: -347.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.960149 (E_RNA) where: Base-Base interactions energy: -228.858 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.900 local terms energy: -118.202595 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.199 (S_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: 374 Temperature: 1.150000 Total energy: -336.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.668664 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -119.858 Base-Backbone interact. energy: 0.584 local terms energy: -103.892721 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.078 (S_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: 374 Temperature: 1.200000 Total energy: -338.099467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.250988 (E_RNA) where: Base-Base interactions energy: -230.062 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.047 local terms energy: -108.141986 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -326.619341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.619341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462076 (E_RNA) where: Base-Base interactions energy: -222.587 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.587 local terms energy: -104.288448 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -286.093497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.715898 (E_RNA) where: Base-Base interactions energy: -192.259 where: short stacking energy: -77.019 Base-Backbone interact. energy: 0.773 local terms energy: -95.230305 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -283.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.557951 (E_RNA) where: Base-Base interactions energy: -190.958 where: short stacking energy: -89.627 Base-Backbone interact. energy: -1.541 local terms energy: -92.058495 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.565 (S_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: 375 Temperature: 0.900000 Total energy: -400.756343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.756343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.931101 (E_RNA) where: Base-Base interactions energy: -275.790 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.001 local terms energy: -125.140544 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -407.099771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.099771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.211673 (E_RNA) where: Base-Base interactions energy: -271.811 where: short stacking energy: -132.137 Base-Backbone interact. energy: -1.043 local terms energy: -134.358328 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -395.733200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.061510 (E_RNA) where: Base-Base interactions energy: -267.197 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.099 local terms energy: -128.765539 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.328 (S_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: 375 Temperature: 1.050000 Total energy: -380.599752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810599 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -116.695 Base-Backbone interact. energy: -1.224 local terms energy: -113.589579 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.211 (S_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: 375 Temperature: 1.100000 Total energy: -353.373795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.373795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.768685 (E_RNA) where: Base-Base interactions energy: -234.565 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.031 local terms energy: -119.172859 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.395 (S_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: 375 Temperature: 1.150000 Total energy: -350.105555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.105555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.123646 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.313 local terms energy: -104.214318 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.018 (S_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: 375 Temperature: 1.200000 Total energy: -330.927104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927104 (E_RNA) where: Base-Base interactions energy: -219.970 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.756 local terms energy: -110.200519 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -349.869434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.869434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.745203 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -111.641 Base-Backbone interact. energy: -0.836 local terms energy: -116.039127 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -308.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.906594 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.296 local terms energy: -98.093515 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.818 (S_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: 375 Temperature: 1.350000 Total energy: -289.328370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.328370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.479877 (E_RNA) where: Base-Base interactions energy: -182.427 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.185 local terms energy: -106.867294 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.152 (S_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: 376 Temperature: 0.900000 Total energy: -405.598611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.598611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.693354 (E_RNA) where: Base-Base interactions energy: -273.632 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.591 local terms energy: -131.469784 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -398.654491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.654491 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.215 local terms energy: -134.386108 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.899 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: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -394.583680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.637005 (E_RNA) where: Base-Base interactions energy: -272.386 where: short stacking energy: -132.468 Base-Backbone interact. energy: 0.629 local terms energy: -122.879979 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.053 (S_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: 376 Temperature: 1.050000 Total energy: -368.967599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.082132 (E_RNA) where: Base-Base interactions energy: -254.310 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.002 local terms energy: -114.770083 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.115 (S_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: 376 Temperature: 1.100000 Total energy: -366.069335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.069335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625130 (E_RNA) where: Base-Base interactions energy: -241.545 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.267 local terms energy: -124.812347 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.556 (S_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: 376 Temperature: 1.150000 Total energy: -330.266575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.266575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.357735 (E_RNA) where: Base-Base interactions energy: -209.827 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.549 local terms energy: -119.980813 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -315.734853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.734853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.773644 (E_RNA) where: Base-Base interactions energy: -203.398 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.716 local terms energy: -111.659348 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.039 (S_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: 376 Temperature: 1.250000 Total energy: -308.351404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.481342 (E_RNA) where: Base-Base interactions energy: -204.707 where: short stacking energy: -95.536 Base-Backbone interact. energy: 0.566 local terms energy: -104.340121 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.130 (S_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: 376 Temperature: 1.300000 Total energy: -299.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.197186 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -92.782 Base-Backbone interact. energy: -0.456 local terms energy: -94.155780 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.523 (S_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: 376 Temperature: 1.350000 Total energy: -272.395880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.395880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.508526 (E_RNA) where: Base-Base interactions energy: -189.223 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.292 local terms energy: -82.992886 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.113 (S_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: 377 Temperature: 0.900000 Total energy: -410.960806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.960806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008002 (E_RNA) where: Base-Base interactions energy: -277.700 where: short stacking energy: -127.650 Base-Backbone interact. energy: -1.151 local terms energy: -132.156628 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -398.536995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.536995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.564807 (E_RNA) where: Base-Base interactions energy: -271.422 where: short stacking energy: -133.536 Base-Backbone interact. energy: -0.336 local terms energy: -126.806474 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.028 (S_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: 377 Temperature: 1.000000 Total energy: -403.388560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.388560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.423948 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.941 local terms energy: -134.750456 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.035 (S_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: 377 Temperature: 1.050000 Total energy: -389.988623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.199301 (E_RNA) where: Base-Base interactions energy: -264.647 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.576 local terms energy: -124.976862 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -335.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.088131 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.683 local terms energy: -113.676283 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.061 (S_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: 377 Temperature: 1.150000 Total energy: -332.948790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.948790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968488 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -104.300 Base-Backbone interact. energy: 0.617 local terms energy: -110.852457 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.020 (S_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: 377 Temperature: 1.200000 Total energy: -323.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489747 (E_RNA) where: Base-Base interactions energy: -220.587 where: short stacking energy: -101.922 Base-Backbone interact. energy: 0.087 local terms energy: -103.989683 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 1.199 (S_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: 377 Temperature: 1.250000 Total energy: -328.369351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642053 (E_RNA) where: Base-Base interactions energy: -221.086 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.353 local terms energy: -107.203102 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.273 (S_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: 377 Temperature: 1.300000 Total energy: -297.693326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.693326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.367667 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -89.232 Base-Backbone interact. energy: -1.096 local terms energy: -101.190156 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.674 (S_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: 377 Temperature: 1.350000 Total energy: -254.162621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.377937 (E_RNA) where: Base-Base interactions energy: -167.573 where: short stacking energy: -72.626 Base-Backbone interact. energy: 0.024 local terms energy: -89.828636 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -409.745091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.745091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.775193 (E_RNA) where: Base-Base interactions energy: -265.593 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.340 local terms energy: -143.842400 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.030 (S_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: 378 Temperature: 0.950000 Total energy: -391.257435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.448908 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.051 local terms energy: -124.524494 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.191 (S_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: -398.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255444 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.608 local terms energy: -134.936961 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.208 (S_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: 378 Temperature: 1.050000 Total energy: -395.232751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.232751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331071 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -126.729 Base-Backbone interact. energy: -1.609 local terms energy: -128.051214 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.098 (S_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: 378 Temperature: 1.100000 Total energy: -376.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.063052 (E_RNA) where: Base-Base interactions energy: -260.981 where: short stacking energy: -133.497 Base-Backbone interact. energy: -0.046 local terms energy: -116.036527 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.220 (S_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: 378 Temperature: 1.150000 Total energy: -323.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.960261 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.526 local terms energy: -110.474795 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.266 (S_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: 378 Temperature: 1.200000 Total energy: -317.256044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.256044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.268206 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.146 local terms energy: -110.102718 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.012 (S_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: 378 Temperature: 1.250000 Total energy: -306.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979064 (E_RNA) where: Base-Base interactions energy: -213.699 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.724 local terms energy: -92.556521 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.411 (S_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: 378 Temperature: 1.300000 Total energy: -292.801418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.829770 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.466 local terms energy: -97.561610 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.028 (S_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: 378 Temperature: 1.350000 Total energy: -290.659823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.659823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.870134 (E_RNA) where: Base-Base interactions energy: -184.185 where: short stacking energy: -81.759 Base-Backbone interact. energy: -1.066 local terms energy: -105.619146 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -409.795624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.804850 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.613 local terms energy: -134.105841 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -413.496478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.496478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732403 (E_RNA) where: Base-Base interactions energy: -277.746 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.291 local terms energy: -135.695320 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.236 (S_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: -400.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.546320 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.058 local terms energy: -134.885375 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.053 (S_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: 379 Temperature: 1.050000 Total energy: -388.074256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.212277 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -126.140 Base-Backbone interact. energy: -1.097 local terms energy: -124.968060 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.138 (S_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: 379 Temperature: 1.100000 Total energy: -362.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.641893 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -111.060 Base-Backbone interact. energy: -0.047 local terms energy: -112.346297 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.003 (S_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: 379 Temperature: 1.150000 Total energy: -332.993955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054638 (E_RNA) where: Base-Base interactions energy: -233.699 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.233 local terms energy: -99.122525 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.061 (S_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: 379 Temperature: 1.200000 Total energy: -314.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.118447 (E_RNA) where: Base-Base interactions energy: -199.142 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.634 local terms energy: -115.342186 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.672 (S_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: 379 Temperature: 1.250000 Total energy: -331.200067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.494081 (E_RNA) where: Base-Base interactions energy: -227.657 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.595 local terms energy: -104.242722 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 1.294 (S_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: 379 Temperature: 1.300000 Total energy: -312.706962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.891348 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -102.493 Base-Backbone interact. energy: -0.037 local terms energy: -103.305081 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -294.661635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.661635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.785592 (E_RNA) where: Base-Base interactions energy: -182.767 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.413 local terms energy: -111.604807 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -416.595675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.595675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.602571 (E_RNA) where: Base-Base interactions energy: -279.130 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.709 local terms energy: -136.763896 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -395.584398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.584398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650133 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.059 local terms energy: -134.394344 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.066 (S_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: 380 Temperature: 1.000000 Total energy: -388.850509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.025432 (E_RNA) where: Base-Base interactions energy: -258.567 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.730 local terms energy: -129.728749 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.175 (S_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: 380 Temperature: 1.050000 Total energy: -386.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.933928 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.624 local terms energy: -129.453989 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -359.672414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.672414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727885 (E_RNA) where: Base-Base interactions energy: -229.276 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.243 local terms energy: -130.208766 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.055 (S_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: 380 Temperature: 1.150000 Total energy: -342.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879423 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.182 local terms energy: -110.790646 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -332.120527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.120527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551904 (E_RNA) where: Base-Base interactions energy: -228.314 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.102 local terms energy: -104.135942 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.431 (S_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: 380 Temperature: 1.250000 Total energy: -308.417957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.699714 (E_RNA) where: Base-Base interactions energy: -205.594 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.139 local terms energy: -102.967210 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.282 (S_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: 380 Temperature: 1.300000 Total energy: -307.455742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.455742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.729914 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.180 local terms energy: -84.702531 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.274 (S_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: -292.336111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.336111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.772357 (E_RNA) where: Base-Base interactions energy: -201.227 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.683 local terms energy: -90.862671 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -410.430140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.430140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.451007 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -139.980 Base-Backbone interact. energy: -1.197 local terms energy: -126.376925 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -403.668714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.668714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.696479 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -130.938 Base-Backbone interact. energy: -1.116 local terms energy: -135.620313 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.028 (S_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: 381 Temperature: 1.000000 Total energy: -378.089839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294651 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.307 local terms energy: -127.594168 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.205 (S_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: 381 Temperature: 1.050000 Total energy: -379.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.541782 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.227 local terms energy: -115.740168 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -348.950169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.138489 (E_RNA) where: Base-Base interactions energy: -235.720 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.221 local terms energy: -113.197197 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -326.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033147 (E_RNA) where: Base-Base interactions energy: -215.338 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.220 local terms energy: -111.475812 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -357.152564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.152564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.226380 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.126 local terms energy: -116.801671 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.074 (S_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: 381 Temperature: 1.250000 Total energy: -313.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.997755 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.974 local terms energy: -111.209782 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -314.601765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.792465 (E_RNA) where: Base-Base interactions energy: -222.202 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.006 local terms energy: -92.584852 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.191 (S_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: -298.499137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.499137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.849419 (E_RNA) where: Base-Base interactions energy: -201.768 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.133 local terms energy: -96.948944 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -403.725771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.797406 (E_RNA) where: Base-Base interactions energy: -265.523 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.340 local terms energy: -137.934045 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -394.880014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.070520 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.495 local terms energy: -132.405223 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.191 (S_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: 382 Temperature: 1.000000 Total energy: -393.105626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.105626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.211178 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -126.035 Base-Backbone interact. energy: -1.601 local terms energy: -126.321708 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.106 (S_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: 382 Temperature: 1.050000 Total energy: -375.117859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.208680 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.001 local terms energy: -128.327778 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.091 (S_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: 382 Temperature: 1.100000 Total energy: -344.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402279 (E_RNA) where: Base-Base interactions energy: -230.225 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.235 local terms energy: -113.942324 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -339.025633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.263546 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.522 local terms energy: -107.200504 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.238 (S_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: 382 Temperature: 1.200000 Total energy: -362.579296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.579296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.925691 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -118.294 Base-Backbone interact. energy: -1.229 local terms energy: -115.676805 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.346 (S_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: 382 Temperature: 1.250000 Total energy: -313.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.906634 (E_RNA) where: Base-Base interactions energy: -215.513 where: short stacking energy: -104.488 Base-Backbone interact. energy: -1.160 local terms energy: -97.234266 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.145 (S_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: 382 Temperature: 1.300000 Total energy: -321.628083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.628083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.744904 (E_RNA) where: Base-Base interactions energy: -219.495 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.225 local terms energy: -102.024903 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.117 (S_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: 382 Temperature: 1.350000 Total energy: -316.194961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.194961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.214095 (E_RNA) where: Base-Base interactions energy: -219.131 where: short stacking energy: -98.293 Base-Backbone interact. energy: -1.019 local terms energy: -96.064199 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.019 (S_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: 383 Temperature: 0.900000 Total energy: -402.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.498520 (E_RNA) where: Base-Base interactions energy: -269.974 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.609 local terms energy: -131.915881 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -399.477209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.477209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.515295 (E_RNA) where: Base-Base interactions energy: -269.171 where: short stacking energy: -131.400 Base-Backbone interact. energy: -1.164 local terms energy: -129.180944 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.038 (S_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: 383 Temperature: 1.000000 Total energy: -398.085162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.085162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330685 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.002 local terms energy: -132.910369 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.246 (S_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: 383 Temperature: 1.050000 Total energy: -371.419542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.419542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.430439 (E_RNA) where: Base-Base interactions energy: -248.850 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.074 local terms energy: -122.506408 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.011 (S_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: 383 Temperature: 1.100000 Total energy: -339.140999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.140999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.173815 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.317 local terms energy: -110.726326 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.033 (S_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: 383 Temperature: 1.150000 Total energy: -345.740957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.740957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.920161 (E_RNA) where: Base-Base interactions energy: -230.707 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.084 local terms energy: -115.129418 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -344.962330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.962330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974885 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.617 local terms energy: -108.828529 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.013 (S_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: 383 Temperature: 1.250000 Total energy: -309.186204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.186204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.469753 (E_RNA) where: Base-Base interactions energy: -209.878 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.091 local terms energy: -99.500094 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.284 (S_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: 383 Temperature: 1.300000 Total energy: -320.028624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.308235 (E_RNA) where: Base-Base interactions energy: -210.176 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.181 local terms energy: -109.951675 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.280 (S_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: 383 Temperature: 1.350000 Total energy: -278.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.429388 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.430 local terms energy: -89.525307 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -405.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.289648 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.136 local terms energy: -134.622180 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -405.861094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.901328 (E_RNA) where: Base-Base interactions energy: -272.404 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.274 local terms energy: -133.223492 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.040 (S_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: 384 Temperature: 1.000000 Total energy: -391.260300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.260300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.638461 (E_RNA) where: Base-Base interactions energy: -260.151 where: short stacking energy: -124.811 Base-Backbone interact. energy: 0.343 local terms energy: -131.830716 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.378 (S_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: 384 Temperature: 1.050000 Total energy: -385.163600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.163600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256214 (E_RNA) where: Base-Base interactions energy: -263.068 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.412 local terms energy: -121.776170 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.093 (S_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: 384 Temperature: 1.100000 Total energy: -349.472868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.472868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.736803 (E_RNA) where: Base-Base interactions energy: -241.197 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.259 local terms energy: -108.281088 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.264 (S_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: 384 Temperature: 1.150000 Total energy: -341.587799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.587799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847187 (E_RNA) where: Base-Base interactions energy: -224.020 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.597 local terms energy: -117.230004 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.259 (S_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: 384 Temperature: 1.200000 Total energy: -341.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.037745 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.441 local terms energy: -108.049252 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -319.370911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.475611 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.200 local terms energy: -100.274229 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.105 (S_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: -321.198581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.198581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549895 (E_RNA) where: Base-Base interactions energy: -209.627 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.602 local terms energy: -111.320926 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.351 (S_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: 384 Temperature: 1.350000 Total energy: -298.074809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355016 (E_RNA) where: Base-Base interactions energy: -188.489 where: short stacking energy: -82.992 Base-Backbone interact. energy: 0.871 local terms energy: -110.737837 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -403.847256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.847256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.968058 (E_RNA) where: Base-Base interactions energy: -269.185 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.513 local terms energy: -134.270394 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.121 (S_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: 385 Temperature: 0.950000 Total energy: -409.861883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.861883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.955002 (E_RNA) where: Base-Base interactions energy: -277.381 where: short stacking energy: -138.499 Base-Backbone interact. energy: -0.585 local terms energy: -131.989033 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -396.843295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.843295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.865610 (E_RNA) where: Base-Base interactions energy: -270.966 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.824 local terms energy: -126.723669 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.022 (S_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: 385 Temperature: 1.050000 Total energy: -383.865779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.865779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947061 (E_RNA) where: Base-Base interactions energy: -270.729 where: short stacking energy: -131.884 Base-Backbone interact. energy: -1.039 local terms energy: -112.178749 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -360.755692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761017 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.796 local terms energy: -116.656422 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 1.005 (S_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: 385 Temperature: 1.150000 Total energy: -345.366811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.366811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.434887 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.198 local terms energy: -115.953294 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.068 (S_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: 385 Temperature: 1.200000 Total energy: -302.703346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.703346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861829 (E_RNA) where: Base-Base interactions energy: -214.580 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.008 local terms energy: -88.272951 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -314.078462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.231246 (E_RNA) where: Base-Base interactions energy: -209.630 where: short stacking energy: -86.931 Base-Backbone interact. energy: -0.164 local terms energy: -104.436787 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.153 (S_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: 385 Temperature: 1.300000 Total energy: -300.058487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.058487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.396869 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.063 local terms energy: -93.878112 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.338 (S_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: 385 Temperature: 1.350000 Total energy: -282.452840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.452840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.756871 (E_RNA) where: Base-Base interactions energy: -174.897 where: short stacking energy: -68.762 Base-Backbone interact. energy: -1.941 local terms energy: -105.918904 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.304 (S_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: 386 Temperature: 0.900000 Total energy: -404.632507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.632507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.701738 (E_RNA) where: Base-Base interactions energy: -278.258 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.157 local terms energy: -126.287001 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.069 (S_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: 386 Temperature: 0.950000 Total energy: -400.318893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.318893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.347541 (E_RNA) where: Base-Base interactions energy: -272.609 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.980 local terms energy: -126.758712 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -399.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.309655 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.108 local terms energy: -134.475749 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.064 (S_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: 386 Temperature: 1.050000 Total energy: -392.173634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.173634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.378738 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -126.739 Base-Backbone interact. energy: -2.303 local terms energy: -127.815300 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.205 (S_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: 386 Temperature: 1.100000 Total energy: -373.661172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.797176 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.486 local terms energy: -118.128732 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -348.896771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.896771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.112593 (E_RNA) where: Base-Base interactions energy: -236.534 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.248 local terms energy: -112.330135 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.216 (S_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: 386 Temperature: 1.200000 Total energy: -326.884021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.884021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.054054 (E_RNA) where: Base-Base interactions energy: -211.153 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.104 local terms energy: -115.797073 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.170 (S_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: 386 Temperature: 1.250000 Total energy: -300.708588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.708588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.220515 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -92.023 Base-Backbone interact. energy: -0.455 local terms energy: -107.069467 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.512 (S_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: 386 Temperature: 1.300000 Total energy: -294.464434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.464434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974177 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.894 local terms energy: -91.876458 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.510 (S_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: 386 Temperature: 1.350000 Total energy: -272.968077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.968077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.749953 (E_RNA) where: Base-Base interactions energy: -175.546 where: short stacking energy: -82.805 Base-Backbone interact. energy: -1.309 local terms energy: -97.894785 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 1.782 (S_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: 387 Temperature: 0.900000 Total energy: -412.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.724828 (E_RNA) where: Base-Base interactions energy: -279.166 where: short stacking energy: -133.305 Base-Backbone interact. energy: -0.060 local terms energy: -133.498874 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -396.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.050114 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.644 local terms energy: -133.291627 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.259 (S_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: 387 Temperature: 1.000000 Total energy: -393.045986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.045986 (E_RNA) where: Base-Base interactions energy: -261.586 where: short stacking energy: -125.976 Base-Backbone interact. energy: -0.363 local terms energy: -131.097108 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -373.998363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.998363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148273 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.247 local terms energy: -117.700492 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.150 (S_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: 387 Temperature: 1.100000 Total energy: -365.673334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.673334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195712 (E_RNA) where: Base-Base interactions energy: -243.844 where: short stacking energy: -111.975 Base-Backbone interact. energy: -1.831 local terms energy: -120.520613 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.522 (S_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: 387 Temperature: 1.150000 Total energy: -310.956048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.956048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.331379 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.171 local terms energy: -110.439329 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.375 (S_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: 387 Temperature: 1.200000 Total energy: -338.041687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.041687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.272684 (E_RNA) where: Base-Base interactions energy: -218.902 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.615 local terms energy: -118.755545 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.231 (S_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: 387 Temperature: 1.250000 Total energy: -305.347551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.347551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.438782 (E_RNA) where: Base-Base interactions energy: -203.111 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.018 local terms energy: -102.310194 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -290.666452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.666452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.823091 (E_RNA) where: Base-Base interactions energy: -193.599 where: short stacking energy: -85.469 Base-Backbone interact. energy: -1.197 local terms energy: -96.026978 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.157 (S_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: 387 Temperature: 1.350000 Total energy: -314.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.157341 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.020 local terms energy: -109.586378 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. 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: -413.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930468 (E_RNA) where: Base-Base interactions energy: -275.712 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.737 local terms energy: -137.481321 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -409.242296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.368755 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.861 local terms energy: -137.492853 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.126 (S_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: 388 Temperature: 1.000000 Total energy: -386.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278695 (E_RNA) where: Base-Base interactions energy: -263.436 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.327 local terms energy: -122.515248 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -382.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.097420 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -121.141 Base-Backbone interact. energy: 0.013 local terms energy: -123.711075 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.120 (S_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: 388 Temperature: 1.100000 Total energy: -332.129774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.358208 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -110.617 Base-Backbone interact. energy: -1.102 local terms energy: -116.427725 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.228 (S_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: 388 Temperature: 1.150000 Total energy: -361.740271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.757270 (E_RNA) where: Base-Base interactions energy: -246.900 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.139 local terms energy: -114.717614 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.017 (S_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: 388 Temperature: 1.200000 Total energy: -329.530028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.701528 (E_RNA) where: Base-Base interactions energy: -215.536 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.281 local terms energy: -113.885202 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.172 (S_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: 388 Temperature: 1.250000 Total energy: -309.408699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.408699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.435074 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.775 local terms energy: -105.837756 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -292.939980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.939980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.914157 (E_RNA) where: Base-Base interactions energy: -187.940 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.984 local terms energy: -104.989608 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.974 (S_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: 388 Temperature: 1.350000 Total energy: -304.901922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.317595 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.133 local terms energy: -102.879426 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. 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: -404.756297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.756297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.811558 (E_RNA) where: Base-Base interactions energy: -269.995 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.720 local terms energy: -134.096680 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -396.694018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.694018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.726358 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.005 local terms energy: -128.864200 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.032 (S_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: 389 Temperature: 1.000000 Total energy: -387.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.099668 (E_RNA) where: Base-Base interactions energy: -267.465 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.347 local terms energy: -119.287662 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.042 (S_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: 389 Temperature: 1.050000 Total energy: -367.674869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.674869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745264 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.104 local terms energy: -122.173421 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -353.321047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.321047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.535807 (E_RNA) where: Base-Base interactions energy: -236.203 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.006 local terms energy: -117.326489 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.215 (S_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: 389 Temperature: 1.150000 Total energy: -354.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.106497 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.025 local terms energy: -123.389358 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -369.477537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551059 (E_RNA) where: Base-Base interactions energy: -254.871 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.279 local terms energy: -114.400521 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.074 (S_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: 389 Temperature: 1.250000 Total energy: -295.935387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.935387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.257591 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -91.934 Base-Backbone interact. energy: -0.202 local terms energy: -103.423820 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.322 (S_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: 389 Temperature: 1.300000 Total energy: -308.653452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.653452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.778554 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -93.281 Base-Backbone interact. energy: -1.922 local terms energy: -104.182769 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.125 (S_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: 389 Temperature: 1.350000 Total energy: -282.827757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.827757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.260498 (E_RNA) where: Base-Base interactions energy: -184.306 where: short stacking energy: -94.047 Base-Backbone interact. energy: -1.964 local terms energy: -96.991093 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.433 (S_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: 390 Temperature: 0.900000 Total energy: -406.605319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.605319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.614939 (E_RNA) where: Base-Base interactions energy: -278.261 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.534 local terms energy: -127.819911 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -409.430032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.430032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.584361 (E_RNA) where: Base-Base interactions energy: -278.073 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.464 local terms energy: -131.047333 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.154 (S_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: 390 Temperature: 1.000000 Total energy: -394.028378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.094938 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.025 local terms energy: -130.097041 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.067 (S_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: 390 Temperature: 1.050000 Total energy: -356.537101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.583086 (E_RNA) where: Base-Base interactions energy: -242.494 where: short stacking energy: -125.574 Base-Backbone interact. energy: 0.695 local terms energy: -114.784457 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.046 (S_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: 390 Temperature: 1.100000 Total energy: -355.210981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.210981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.356086 (E_RNA) where: Base-Base interactions energy: -235.769 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.625 local terms energy: -118.962093 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.145 (S_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: 390 Temperature: 1.150000 Total energy: -339.928751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.928751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.991971 (E_RNA) where: Base-Base interactions energy: -225.086 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.830 local terms energy: -114.075294 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -339.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.924231 (E_RNA) where: Base-Base interactions energy: -223.640 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.504 local terms energy: -115.780886 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.033 (S_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: 390 Temperature: 1.250000 Total energy: -312.019783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.019783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.647684 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.476 local terms energy: -111.123080 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.628 (S_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: 390 Temperature: 1.300000 Total energy: -306.545455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942365 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -94.034 Base-Backbone interact. energy: -1.222 local terms energy: -105.983124 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.397 (S_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: 390 Temperature: 1.350000 Total energy: -296.824643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.824643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.933218 (E_RNA) where: Base-Base interactions energy: -199.877 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.794 local terms energy: -96.262801 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.109 (S_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: 391 Temperature: 0.900000 Total energy: -412.786164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.786164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.798841 (E_RNA) where: Base-Base interactions energy: -275.387 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.450 local terms energy: -136.961592 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -401.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.399029 (E_RNA) where: Base-Base interactions energy: -269.545 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.721 local terms energy: -131.132941 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.048 (S_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: 391 Temperature: 1.000000 Total energy: -404.230603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.230603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.316011 (E_RNA) where: Base-Base interactions energy: -273.261 where: short stacking energy: -135.250 Base-Backbone interact. energy: 0.316 local terms energy: -131.370654 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.085 (S_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: 391 Temperature: 1.050000 Total energy: -389.753391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.753391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875690 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -126.439 Base-Backbone interact. energy: -0.293 local terms energy: -123.886391 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.122 (S_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: 391 Temperature: 1.100000 Total energy: -344.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.657831 (E_RNA) where: Base-Base interactions energy: -225.052 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.055 local terms energy: -119.550801 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.228 (S_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: 391 Temperature: 1.150000 Total energy: -366.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.069105 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.235 local terms energy: -124.555284 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 0.373 (S_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: 391 Temperature: 1.200000 Total energy: -322.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590470 (E_RNA) where: Base-Base interactions energy: -223.392 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.064 local terms energy: -99.134419 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.362 (S_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: 391 Temperature: 1.250000 Total energy: -311.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363237 (E_RNA) where: Base-Base interactions energy: -214.122 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.542 local terms energy: -96.699263 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.083 (S_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: 391 Temperature: 1.300000 Total energy: -297.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789072 (E_RNA) where: Base-Base interactions energy: -197.390 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.101 local terms energy: -100.298287 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.773 (S_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: 391 Temperature: 1.350000 Total energy: -305.462812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.462812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183013 (E_RNA) where: Base-Base interactions energy: -214.943 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.792 local terms energy: -90.447843 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -408.028809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.028809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.048674 (E_RNA) where: Base-Base interactions energy: -271.601 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.818 local terms energy: -135.630041 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.020 (S_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: 392 Temperature: 0.950000 Total energy: -405.316921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.334928 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.321 local terms energy: -137.661443 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -394.056736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.056736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.122526 (E_RNA) where: Base-Base interactions energy: -263.141 where: short stacking energy: -127.860 Base-Backbone interact. energy: 0.110 local terms energy: -131.091724 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.066 (S_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: 392 Temperature: 1.050000 Total energy: -388.016746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.159925 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.433 local terms energy: -125.542841 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.143 (S_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: 392 Temperature: 1.100000 Total energy: -339.682668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.682668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890437 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -112.372 Base-Backbone interact. energy: -0.893 local terms energy: -109.189338 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.208 (S_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: 392 Temperature: 1.150000 Total energy: -339.917553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.917553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.939055 (E_RNA) where: Base-Base interactions energy: -231.178 where: short stacking energy: -107.727 Base-Backbone interact. energy: -1.593 local terms energy: -107.168272 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.022 (S_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: 392 Temperature: 1.200000 Total energy: -346.525486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652323 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -107.925 Base-Backbone interact. energy: -0.007 local terms energy: -113.201648 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.127 (S_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: 392 Temperature: 1.250000 Total energy: -309.140794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.140794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.196572 (E_RNA) where: Base-Base interactions energy: -205.357 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.280 local terms energy: -104.559461 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 1.056 (S_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: 392 Temperature: 1.300000 Total energy: -284.969651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.263585 (E_RNA) where: Base-Base interactions energy: -184.763 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.538 local terms energy: -99.963261 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.294 (S_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: 392 Temperature: 1.350000 Total energy: -287.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.809075 (E_RNA) where: Base-Base interactions energy: -191.960 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.365 local terms energy: -96.484613 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. 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: -398.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.486339 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.014 local terms energy: -128.544498 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -397.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.187678 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.687 local terms energy: -125.175873 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -398.625518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.728772 (E_RNA) where: Base-Base interactions energy: -273.027 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.006 local terms energy: -125.696310 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.103 (S_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: 393 Temperature: 1.050000 Total energy: -361.174903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.174903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.283905 (E_RNA) where: Base-Base interactions energy: -241.933 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.617 local terms energy: -118.733326 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.109 (S_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: 393 Temperature: 1.100000 Total energy: -352.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958303 (E_RNA) where: Base-Base interactions energy: -245.837 where: short stacking energy: -114.852 Base-Backbone interact. energy: -0.062 local terms energy: -107.059437 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.130 (S_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: 393 Temperature: 1.150000 Total energy: -375.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048541 (E_RNA) where: Base-Base interactions energy: -264.193 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.015 local terms energy: -111.840725 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.123 (S_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: 393 Temperature: 1.200000 Total energy: -332.268781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.268781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.339033 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -100.957 Base-Backbone interact. energy: -1.266 local terms energy: -112.573898 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.070 (S_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: 393 Temperature: 1.250000 Total energy: -299.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.624009 (E_RNA) where: Base-Base interactions energy: -203.383 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.272 local terms energy: -95.968874 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -310.301147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.460111 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -105.801 Base-Backbone interact. energy: 0.910 local terms energy: -89.431922 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.159 (S_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: 393 Temperature: 1.350000 Total energy: -297.957016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.957016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.048736 (E_RNA) where: Base-Base interactions energy: -192.315 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.957 local terms energy: -104.776765 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -405.705022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.844161 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -124.121 Base-Backbone interact. energy: -1.224 local terms energy: -130.262068 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. 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: -385.180672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256932 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -130.598 Base-Backbone interact. energy: 0.324 local terms energy: -130.849851 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -380.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.438394 (E_RNA) where: Base-Base interactions energy: -263.759 where: short stacking energy: -126.168 Base-Backbone interact. energy: -1.061 local terms energy: -115.618562 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.047 (S_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: 394 Temperature: 1.050000 Total energy: -360.157256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.157256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.224702 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -122.388 Base-Backbone interact. energy: -1.190 local terms energy: -110.948716 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.067 (S_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: 394 Temperature: 1.100000 Total energy: -373.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.749521 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -122.185 Base-Backbone interact. energy: -0.410 local terms energy: -117.995127 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.052 (S_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: 394 Temperature: 1.150000 Total energy: -314.434411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.434411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.870674 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.519 local terms energy: -103.600265 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.436 (S_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: 394 Temperature: 1.200000 Total energy: -316.622306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.745570 (E_RNA) where: Base-Base interactions energy: -211.579 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.419 local terms energy: -104.747924 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -320.467434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.620447 (E_RNA) where: Base-Base interactions energy: -217.412 where: short stacking energy: -107.256 Base-Backbone interact. energy: 0.108 local terms energy: -103.316579 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.153 (S_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: 394 Temperature: 1.300000 Total energy: -315.707803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.707803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.003449 (E_RNA) where: Base-Base interactions energy: -204.785 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.291 local terms energy: -110.928301 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -293.787786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.787786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892592 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.174 local terms energy: -95.613828 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. 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: -409.702563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.702563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.724999 (E_RNA) where: Base-Base interactions energy: -278.626 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.080 local terms energy: -131.018089 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.022 (S_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: 395 Temperature: 0.950000 Total energy: -387.899834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.048344 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -115.345 Base-Backbone interact. energy: -0.382 local terms energy: -129.838612 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -392.632260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.674295 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.034 local terms energy: -130.345884 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -369.625484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.797751 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.502 local terms energy: -120.279922 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.172 (S_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: 395 Temperature: 1.100000 Total energy: -354.686769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.774771 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.327 local terms energy: -109.969249 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.088 (S_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: 395 Temperature: 1.150000 Total energy: -337.373951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.373951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.275429 (E_RNA) where: Base-Base interactions energy: -227.391 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.149 local terms energy: -110.735067 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.901 (S_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: 395 Temperature: 1.200000 Total energy: -318.577576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.577576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776819 (E_RNA) where: Base-Base interactions energy: -211.557 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.189 local terms energy: -107.031645 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -315.977474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.096125 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -101.376 Base-Backbone interact. energy: -1.033 local terms energy: -107.698104 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.119 (S_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: 395 Temperature: 1.300000 Total energy: -323.155617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.155617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260733 (E_RNA) where: Base-Base interactions energy: -210.489 where: short stacking energy: -94.727 Base-Backbone interact. energy: -0.454 local terms energy: -112.316931 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -292.154422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.154422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.161261 (E_RNA) where: Base-Base interactions energy: -195.394 where: short stacking energy: -85.844 Base-Backbone interact. energy: -1.657 local terms energy: -95.110545 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.007 (S_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: 396 Temperature: 0.900000 Total energy: -405.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.625681 (E_RNA) where: Base-Base interactions energy: -275.053 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.523 local terms energy: -130.049807 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -404.974232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.974232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152981 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.119 local terms energy: -136.407613 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.179 (S_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: 396 Temperature: 1.000000 Total energy: -370.817862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.956060 (E_RNA) where: Base-Base interactions energy: -244.471 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.282 local terms energy: -126.202868 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.138 (S_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: 396 Temperature: 1.050000 Total energy: -378.698756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.698756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725126 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.486 local terms energy: -127.008797 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.026 (S_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: 396 Temperature: 1.100000 Total energy: -381.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.112911 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.211 local terms energy: -128.298927 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.031 (S_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: -329.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.663742 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.359 local terms energy: -103.871913 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.506 (S_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: 396 Temperature: 1.200000 Total energy: -344.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165231 (E_RNA) where: Base-Base interactions energy: -227.015 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.320 local terms energy: -117.829642 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -297.523425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.523425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.702166 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.755 local terms energy: -94.377460 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -307.120988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.120988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.627797 (E_RNA) where: Base-Base interactions energy: -205.945 where: short stacking energy: -95.620 Base-Backbone interact. energy: 1.162 local terms energy: -102.844823 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.507 (S_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: -300.592933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.592933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.092245 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.067 local terms energy: -96.379660 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.499 (S_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: 397 Temperature: 0.900000 Total energy: -411.599266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.599266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.638447 (E_RNA) where: Base-Base interactions energy: -287.588 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.810 local terms energy: -124.240572 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -407.583424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.607609 (E_RNA) where: Base-Base interactions energy: -284.070 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.563 local terms energy: -122.974781 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.024 (S_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: 397 Temperature: 1.000000 Total energy: -380.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.911196 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.378 local terms energy: -121.696912 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -384.260539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381332 (E_RNA) where: Base-Base interactions energy: -252.746 where: short stacking energy: -120.990 Base-Backbone interact. energy: -3.228 local terms energy: -128.407366 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -370.301568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172396 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.006 local terms energy: -118.789349 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -330.460837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501060 (E_RNA) where: Base-Base interactions energy: -213.544 where: short stacking energy: -105.368 Base-Backbone interact. energy: -1.345 local terms energy: -115.611839 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -335.529379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.529379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.904455 (E_RNA) where: Base-Base interactions energy: -223.797 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.126 local terms energy: -112.981311 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 1.375 (S_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: 397 Temperature: 1.250000 Total energy: -304.902845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.073698 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.254 local terms energy: -96.329505 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.171 (S_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: 397 Temperature: 1.300000 Total energy: -314.892057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.257903 (E_RNA) where: Base-Base interactions energy: -223.826 where: short stacking energy: -102.501 Base-Backbone interact. energy: 1.450 local terms energy: -92.882432 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.366 (S_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: -303.194483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.194483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.563080 (E_RNA) where: Base-Base interactions energy: -204.548 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.271 local terms energy: -98.743832 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -401.046396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.046396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.112384 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.400 local terms energy: -138.527344 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.066 (S_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: 398 Temperature: 0.950000 Total energy: -391.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610125 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.304 local terms energy: -132.758912 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.429 (S_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: 398 Temperature: 1.000000 Total energy: -383.512816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.512816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.512816 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -121.124 Base-Backbone interact. energy: -0.148 local terms energy: -125.930293 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -376.958729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.022406 (E_RNA) where: Base-Base interactions energy: -249.735 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.070 local terms energy: -127.217804 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.064 (S_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: -351.965802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.427621 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.308 local terms energy: -111.964425 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -367.857984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.857984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957760 (E_RNA) where: Base-Base interactions energy: -248.567 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.953 local terms energy: -118.438082 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -334.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.300825 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.132 local terms energy: -102.818608 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.073 (S_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: 398 Temperature: 1.250000 Total energy: -308.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.888554 (E_RNA) where: Base-Base interactions energy: -205.304 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.653 local terms energy: -102.931674 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.088 (S_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: 398 Temperature: 1.300000 Total energy: -311.612145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.612145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.741433 (E_RNA) where: Base-Base interactions energy: -207.503 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.197 local terms energy: -104.041282 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.129 (S_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: 398 Temperature: 1.350000 Total energy: -304.009753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.009753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.205990 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -89.622 Base-Backbone interact. energy: -1.124 local terms energy: -97.371473 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -414.487638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.487638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522563 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -136.910 Base-Backbone interact. energy: -0.282 local terms energy: -140.467831 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.035 (S_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: 399 Temperature: 0.950000 Total energy: -397.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.572058 (E_RNA) where: Base-Base interactions energy: -269.737 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.241 local terms energy: -127.594276 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.110 (S_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: 399 Temperature: 1.000000 Total energy: -392.678679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.736285 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.091 local terms energy: -133.939992 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -368.458151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.458151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505632 (E_RNA) where: Base-Base interactions energy: -240.856 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.149 local terms energy: -127.501030 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -380.989109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.081748 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.665 local terms energy: -125.087349 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.093 (S_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: 399 Temperature: 1.150000 Total energy: -360.086853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.144010 (E_RNA) where: Base-Base interactions energy: -230.421 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.777 local terms energy: -128.945883 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -334.720447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.915504 (E_RNA) where: Base-Base interactions energy: -228.228 where: short stacking energy: -101.931 Base-Backbone interact. energy: -1.172 local terms energy: -105.515566 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.195 (S_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: 399 Temperature: 1.250000 Total energy: -339.022145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.132904 (E_RNA) where: Base-Base interactions energy: -223.076 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.034 local terms energy: -116.022882 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.111 (S_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: 399 Temperature: 1.300000 Total energy: -309.267142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.267142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.704388 (E_RNA) where: Base-Base interactions energy: -189.507 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.437 local terms energy: -119.760773 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.437 (S_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: 399 Temperature: 1.350000 Total energy: -271.264198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.264198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.452996 (E_RNA) where: Base-Base interactions energy: -178.865 where: short stacking energy: -77.643 Base-Backbone interact. energy: -0.394 local terms energy: -92.193347 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.189 (S_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: 400 Temperature: 0.900000 Total energy: -406.291208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.530707 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -122.780 Base-Backbone interact. energy: 0.717 local terms energy: -136.348195 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -395.147723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.147723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.248733 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.490 local terms energy: -133.347644 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.101 (S_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: 400 Temperature: 1.000000 Total energy: -397.400641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.400641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.562727 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.344 local terms energy: -127.698561 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.162 (S_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: 400 Temperature: 1.050000 Total energy: -362.554111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.554111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977999 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -113.429 Base-Backbone interact. energy: -0.107 local terms energy: -116.595960 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.424 (S_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: 400 Temperature: 1.100000 Total energy: -329.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.875995 (E_RNA) where: Base-Base interactions energy: -221.200 where: short stacking energy: -107.108 Base-Backbone interact. energy: -1.141 local terms energy: -107.535051 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.136 (S_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: 400 Temperature: 1.150000 Total energy: -359.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.528795 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -119.156 Base-Backbone interact. energy: -0.428 local terms energy: -118.605717 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -334.340618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.340618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385289 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -101.464 Base-Backbone interact. energy: -0.352 local terms energy: -102.576805 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.045 (S_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: 400 Temperature: 1.250000 Total energy: -313.086503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.524745 (E_RNA) where: Base-Base interactions energy: -210.378 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.182 local terms energy: -102.965227 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.438 (S_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: 400 Temperature: 1.300000 Total energy: -292.453199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.391178 (E_RNA) where: Base-Base interactions energy: -191.184 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.154 local terms energy: -102.052950 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.938 (S_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: -304.679026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.754620 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.524 local terms energy: -103.474952 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.076 (S_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: 401 Temperature: 0.900000 Total energy: -404.879622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.879622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.026035 (E_RNA) where: Base-Base interactions energy: -273.469 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.000 local terms energy: -131.556414 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -413.401119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.401119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.431299 (E_RNA) where: Base-Base interactions energy: -276.477 where: short stacking energy: -122.870 Base-Backbone interact. energy: -1.771 local terms energy: -135.183298 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -384.195867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231468 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.944 local terms energy: -132.095138 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.036 (S_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: 401 Temperature: 1.050000 Total energy: -364.563565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.563565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.780999 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -114.523 Base-Backbone interact. energy: -0.575 local terms energy: -126.036851 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -341.071316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.071316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.104996 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -111.253 Base-Backbone interact. energy: 0.303 local terms energy: -110.746117 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.034 (S_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: 401 Temperature: 1.150000 Total energy: -352.664762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.664762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720746 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.078 local terms energy: -117.349673 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -322.845123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.845123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.997584 (E_RNA) where: Base-Base interactions energy: -219.996 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.133 local terms energy: -102.868187 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -317.444421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.444421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.715040 (E_RNA) where: Base-Base interactions energy: -226.110 where: short stacking energy: -107.301 Base-Backbone interact. energy: 2.008 local terms energy: -94.612630 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -302.091468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.091468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.139910 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.403 local terms energy: -102.545250 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.048 (S_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: -285.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.409580 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.404 local terms energy: -90.066722 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.643 (S_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: 402 Temperature: 0.900000 Total energy: -408.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.443963 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.003 local terms energy: -134.799477 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. 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: -402.379343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.379343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753265 (E_RNA) where: Base-Base interactions energy: -264.891 where: short stacking energy: -136.391 Base-Backbone interact. energy: -0.613 local terms energy: -137.249262 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -395.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.561063 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -128.210 Base-Backbone interact. energy: -0.100 local terms energy: -130.126791 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.010 (S_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: 402 Temperature: 1.050000 Total energy: -380.993768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.993768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097356 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.938 local terms energy: -118.258243 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.104 (S_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: 402 Temperature: 1.100000 Total energy: -376.293441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.365753 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.887 local terms energy: -126.599970 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -329.740763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.740763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.245909 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.020 local terms energy: -117.110049 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -347.232145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.232145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243472 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -106.401 Base-Backbone interact. energy: 1.715 local terms energy: -114.553643 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.011 (S_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: 402 Temperature: 1.250000 Total energy: -306.520420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.520420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.829478 (E_RNA) where: Base-Base interactions energy: -198.879 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.884 local terms energy: -107.065995 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -305.355285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.355285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.559844 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.329 local terms energy: -112.450184 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.205 (S_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: 402 Temperature: 1.350000 Total energy: -262.273145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.273145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.067181 (E_RNA) where: Base-Base interactions energy: -175.629 where: short stacking energy: -80.989 Base-Backbone interact. energy: -0.593 local terms energy: -89.845353 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 3.794 (S_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: 403 Temperature: 0.900000 Total energy: -409.377443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.377443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.452160 (E_RNA) where: Base-Base interactions energy: -271.288 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.006 local terms energy: -138.158801 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.075 (S_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: 403 Temperature: 0.950000 Total energy: -393.800731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.800731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.879443 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -128.816 Base-Backbone interact. energy: -0.800 local terms energy: -131.241771 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.079 (S_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: 403 Temperature: 1.000000 Total energy: -381.708364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.708364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.807860 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.044 local terms energy: -122.833417 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.099 (S_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: 403 Temperature: 1.050000 Total energy: -394.522418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.522418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537829 (E_RNA) where: Base-Base interactions energy: -261.656 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.309 local terms energy: -132.573600 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.015 (S_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: 403 Temperature: 1.100000 Total energy: -358.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.420450 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.209 local terms energy: -117.615773 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.012 (S_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: -341.211366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.211366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682476 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.339 local terms energy: -106.465167 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -333.843374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923603 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.369 local terms energy: -106.495856 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 1.080 (S_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: 403 Temperature: 1.250000 Total energy: -315.360583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.524120 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -98.471 Base-Backbone interact. energy: 0.247 local terms energy: -104.910492 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.164 (S_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: 403 Temperature: 1.300000 Total energy: -326.371126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.371126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.516865 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -105.056 Base-Backbone interact. energy: -1.420 local terms energy: -105.854658 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.146 (S_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: 403 Temperature: 1.350000 Total energy: -272.412864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.412864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.477751 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -69.098 Base-Backbone interact. energy: -1.116 local terms energy: -93.954306 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.065 (S_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: -412.988874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.988874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.047289 (E_RNA) where: Base-Base interactions energy: -282.204 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.725 local terms energy: -130.117877 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -403.535111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.535111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.613290 (E_RNA) where: Base-Base interactions energy: -273.897 where: short stacking energy: -133.565 Base-Backbone interact. energy: -0.289 local terms energy: -129.427117 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.078 (S_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: -390.770945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.785902 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.099 local terms energy: -133.924497 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.015 (S_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: 404 Temperature: 1.050000 Total energy: -385.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951706 (E_RNA) where: Base-Base interactions energy: -263.655 where: short stacking energy: -123.182 Base-Backbone interact. energy: -1.479 local terms energy: -120.817696 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.100 (S_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: 404 Temperature: 1.100000 Total energy: -366.046358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.215000 (E_RNA) where: Base-Base interactions energy: -236.438 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.218 local terms energy: -129.559551 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.169 (S_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: -349.642561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.642561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.675548 (E_RNA) where: Base-Base interactions energy: -242.198 where: short stacking energy: -123.235 Base-Backbone interact. energy: 0.391 local terms energy: -107.867665 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.033 (S_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: 404 Temperature: 1.200000 Total energy: -348.406992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.631349 (E_RNA) where: Base-Base interactions energy: -229.292 where: short stacking energy: -111.136 Base-Backbone interact. energy: -0.971 local terms energy: -118.367958 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.224 (S_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: 404 Temperature: 1.250000 Total energy: -310.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.642445 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.749 local terms energy: -102.564362 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.110 (S_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: 404 Temperature: 1.300000 Total energy: -327.753900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.753900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.134915 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.302 local terms energy: -110.273205 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.381 (S_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: 404 Temperature: 1.350000 Total energy: -307.299204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.299204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503654 (E_RNA) where: Base-Base interactions energy: -209.396 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.775 local terms energy: -97.332474 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.204 (S_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: -406.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.839837 (E_RNA) where: Base-Base interactions energy: -276.846 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.894 local terms energy: -129.099982 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.113 (S_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: -396.715755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.715755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.787083 (E_RNA) where: Base-Base interactions energy: -271.066 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.249 local terms energy: -125.472470 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.071 (S_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: 405 Temperature: 1.000000 Total energy: -401.351592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.351592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.615677 (E_RNA) where: Base-Base interactions energy: -272.470 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.813 local terms energy: -128.332282 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.264 (S_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: 405 Temperature: 1.050000 Total energy: -384.959729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.959729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018114 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -126.308 Base-Backbone interact. energy: -0.000 local terms energy: -121.925146 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.058 (S_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: 405 Temperature: 1.100000 Total energy: -376.231963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.231963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431080 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.346 local terms energy: -125.792913 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.199 (S_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: 405 Temperature: 1.150000 Total energy: -346.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.092992 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -110.309 Base-Backbone interact. energy: -0.036 local terms energy: -122.829794 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.235 (S_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: -334.303170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.303170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512175 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.216 local terms energy: -111.692545 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.209 (S_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: 405 Temperature: 1.250000 Total energy: -297.801822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.961349 (E_RNA) where: Base-Base interactions energy: -198.298 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.285 local terms energy: -99.948279 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.160 (S_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: 405 Temperature: 1.300000 Total energy: -299.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566323 (E_RNA) where: Base-Base interactions energy: -193.917 where: short stacking energy: -93.951 Base-Backbone interact. energy: -0.416 local terms energy: -105.233969 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.387 (S_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: 405 Temperature: 1.350000 Total energy: -292.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.607327 (E_RNA) where: Base-Base interactions energy: -199.805 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.250 local terms energy: -92.551966 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.036 (S_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: -409.823970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.935429 (E_RNA) where: Base-Base interactions energy: -273.829 where: short stacking energy: -132.264 Base-Backbone interact. energy: -1.131 local terms energy: -134.975178 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.111 (S_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: -397.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.548620 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.970 local terms energy: -130.871252 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.230 (S_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: 406 Temperature: 1.000000 Total energy: -389.867298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.867298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.939685 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.534 local terms energy: -125.207324 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.072 (S_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: 406 Temperature: 1.050000 Total energy: -397.440532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.440532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.525155 (E_RNA) where: Base-Base interactions energy: -265.130 where: short stacking energy: -122.334 Base-Backbone interact. energy: -0.702 local terms energy: -131.693409 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -376.055827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.055827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.055827 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.031 local terms energy: -117.536667 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.436 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -334.101939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.101939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.101939 (E_RNA) where: Base-Base interactions energy: -220.996 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.056 local terms energy: -113.049575 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -324.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.507790 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -100.605 Base-Backbone interact. energy: -1.067 local terms energy: -104.152967 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.329 (S_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: 406 Temperature: 1.250000 Total energy: -317.145915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.145915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.618504 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -105.962 Base-Backbone interact. energy: 2.627 local terms energy: -113.306336 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.473 (S_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: 406 Temperature: 1.300000 Total energy: -292.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.377729 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.771 local terms energy: -106.939876 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.485 (S_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: 406 Temperature: 1.350000 Total energy: -302.976058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.688458 (E_RNA) where: Base-Base interactions energy: -199.406 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.872 local terms energy: -103.410655 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.712 (S_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: -406.703521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.703521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831234 (E_RNA) where: Base-Base interactions energy: -268.122 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.014 local terms energy: -138.694944 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.128 (S_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: -398.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.036752 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.377 local terms energy: -121.698299 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.093 (S_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: 407 Temperature: 1.000000 Total energy: -396.863336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.863336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.863336 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.499 local terms energy: -129.692677 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -383.805277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.805277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.867767 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.293 local terms energy: -119.806675 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.062 (S_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: 407 Temperature: 1.100000 Total energy: -355.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.721322 (E_RNA) where: Base-Base interactions energy: -235.302 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.291 local terms energy: -120.128243 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.194 (S_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: 407 Temperature: 1.150000 Total energy: -337.075490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.075490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.691545 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.684 local terms energy: -114.134844 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 1.616 (S_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: -326.319513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.319513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500910 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.772 local terms energy: -101.383583 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.181 (S_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: 407 Temperature: 1.250000 Total energy: -299.971687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.009867 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.225 local terms energy: -98.973947 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.038 (S_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: 407 Temperature: 1.300000 Total energy: -314.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491791 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.748 local terms energy: -117.627710 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.429 (S_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: 407 Temperature: 1.350000 Total energy: -276.775886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.775886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.336960 (E_RNA) where: Base-Base interactions energy: -186.957 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.051 local terms energy: -90.329108 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -409.507680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.519170 (E_RNA) where: Base-Base interactions energy: -278.156 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.333 local terms energy: -131.029797 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.011 (S_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: 408 Temperature: 0.950000 Total energy: -395.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.214609 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -123.970 Base-Backbone interact. energy: -1.050 local terms energy: -129.959421 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.384 (S_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: -396.930313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.938398 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -126.800 Base-Backbone interact. energy: -0.737 local terms energy: -132.545092 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.008 (S_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: 408 Temperature: 1.050000 Total energy: -388.707429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.707429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739272 (E_RNA) where: Base-Base interactions energy: -263.607 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.003 local terms energy: -125.128775 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -376.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.707433 (E_RNA) where: Base-Base interactions energy: -266.493 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.052 local terms energy: -110.162049 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.085 (S_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: 408 Temperature: 1.150000 Total energy: -338.163760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.163760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.486313 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -94.971 Base-Backbone interact. energy: -0.112 local terms energy: -122.528359 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -317.515490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.515490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789781 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.136 local terms energy: -98.330533 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -325.324089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.324089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.791373 (E_RNA) where: Base-Base interactions energy: -217.728 where: short stacking energy: -98.787 Base-Backbone interact. energy: -2.051 local terms energy: -106.012418 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.467 (S_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: 408 Temperature: 1.300000 Total energy: -318.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.653401 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -92.503 Base-Backbone interact. energy: -0.055 local terms energy: -106.063924 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.261 (S_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: 408 Temperature: 1.350000 Total energy: -301.471475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.471475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654457 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -95.455 Base-Backbone interact. energy: 1.065 local terms energy: -96.363543 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -412.319515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.319515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327005 (E_RNA) where: Base-Base interactions energy: -275.613 where: short stacking energy: -129.789 Base-Backbone interact. energy: -1.087 local terms energy: -135.626707 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -398.938213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.938213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.047588 (E_RNA) where: Base-Base interactions energy: -261.416 where: short stacking energy: -132.460 Base-Backbone interact. energy: 0.436 local terms energy: -138.068446 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -374.455040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.455040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.669554 (E_RNA) where: Base-Base interactions energy: -252.836 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.742 local terms energy: -121.091593 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.215 (S_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: -383.457366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.457366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556270 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.179 local terms energy: -118.718509 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.099 (S_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: 409 Temperature: 1.100000 Total energy: -377.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066320 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.698 local terms energy: -124.474893 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.245 (S_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: 409 Temperature: 1.150000 Total energy: -353.291035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.291035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.434586 (E_RNA) where: Base-Base interactions energy: -240.266 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.017 local terms energy: -113.151060 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -314.048417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.048417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285156 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -97.037 Base-Backbone interact. energy: 0.511 local terms energy: -107.653173 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -315.352728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778076 (E_RNA) where: Base-Base interactions energy: -208.291 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.239 local terms energy: -107.248548 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.425 (S_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: 409 Temperature: 1.300000 Total energy: -296.901941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.901941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067709 (E_RNA) where: Base-Base interactions energy: -198.591 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.231 local terms energy: -98.245768 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.166 (S_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: 409 Temperature: 1.350000 Total energy: -262.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.168767 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.220 local terms energy: -92.930947 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 1.530 (S_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: 410 Temperature: 0.900000 Total energy: -404.557073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.557073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.615959 (E_RNA) where: Base-Base interactions energy: -271.006 where: short stacking energy: -127.921 Base-Backbone interact. energy: 0.903 local terms energy: -134.512299 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -405.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.428837 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.213 local terms energy: -132.454541 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -38.054 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -400.293257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.293257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.360978 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.282 local terms energy: -131.671960 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.068 (S_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: 410 Temperature: 1.050000 Total energy: -351.531142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.582187 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -108.792 Base-Backbone interact. energy: 0.564 local terms energy: -117.514302 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.051 (S_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: 410 Temperature: 1.100000 Total energy: -370.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866787 (E_RNA) where: Base-Base interactions energy: -251.179 where: short stacking energy: -123.792 Base-Backbone interact. energy: -0.001 local terms energy: -119.686432 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.274 (S_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: 410 Temperature: 1.150000 Total energy: -345.572302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.572302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717327 (E_RNA) where: Base-Base interactions energy: -234.345 where: short stacking energy: -108.958 Base-Backbone interact. energy: -1.660 local terms energy: -109.712770 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.145 (S_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: 410 Temperature: 1.200000 Total energy: -318.791492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.791492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807516 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.528 local terms energy: -102.652505 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.016 (S_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: 410 Temperature: 1.250000 Total energy: -310.348952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.348952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.116883 (E_RNA) where: Base-Base interactions energy: -202.939 where: short stacking energy: -98.659 Base-Backbone interact. energy: -0.345 local terms energy: -107.833076 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.768 (S_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: 410 Temperature: 1.300000 Total energy: -305.243614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.243614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.522098 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.201 local terms energy: -111.787254 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.278 (S_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: 410 Temperature: 1.350000 Total energy: -301.383002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.383002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.383002 (E_RNA) where: Base-Base interactions energy: -194.393 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.944 local terms energy: -106.046295 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -407.055473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.055473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.314111 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.110 local terms energy: -136.571037 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -397.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412515 (E_RNA) where: Base-Base interactions energy: -264.051 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.569 local terms energy: -132.793242 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.129 (S_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: 411 Temperature: 1.000000 Total energy: -395.138187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236050 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.281 local terms energy: -127.920007 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.098 (S_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: 411 Temperature: 1.050000 Total energy: -362.458014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.458014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773419 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -117.020 Base-Backbone interact. energy: -1.063 local terms energy: -113.364127 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.315 (S_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: 411 Temperature: 1.100000 Total energy: -360.827087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.827087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844610 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -113.751 Base-Backbone interact. energy: -1.344 local terms energy: -114.049932 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.018 (S_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: 411 Temperature: 1.150000 Total energy: -347.890096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.890096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.154649 (E_RNA) where: Base-Base interactions energy: -226.977 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.006 local terms energy: -121.172398 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.265 (S_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: 411 Temperature: 1.200000 Total energy: -350.319536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.319536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392455 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.004 local terms energy: -109.425414 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.073 (S_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: 411 Temperature: 1.250000 Total energy: -310.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.184584 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.088 local terms energy: -100.264909 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.045 (S_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: 411 Temperature: 1.300000 Total energy: -321.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644281 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -103.726 Base-Backbone interact. energy: -0.837 local terms energy: -111.777827 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.436 (S_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: 411 Temperature: 1.350000 Total energy: -285.993489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.993489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.820213 (E_RNA) where: Base-Base interactions energy: -188.652 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.439 local terms energy: -97.729852 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.827 (S_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: 412 Temperature: 0.900000 Total energy: -408.270574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.270574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317472 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -134.210 Base-Backbone interact. energy: -0.056 local terms energy: -131.488965 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -395.840009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.840009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043281 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -131.422 Base-Backbone interact. energy: -1.368 local terms energy: -129.874793 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.203 (S_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: 412 Temperature: 1.000000 Total energy: -386.128263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.128263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.129487 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -119.129 Base-Backbone interact. energy: -1.515 local terms energy: -121.883965 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -385.060964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.060964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375589 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.406 local terms energy: -127.184185 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.315 (S_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: -367.817475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.817475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909018 (E_RNA) where: Base-Base interactions energy: -252.617 where: short stacking energy: -127.036 Base-Backbone interact. energy: 0.257 local terms energy: -115.549320 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.092 (S_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: 412 Temperature: 1.150000 Total energy: -359.572859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.572859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.700670 (E_RNA) where: Base-Base interactions energy: -239.525 where: short stacking energy: -123.764 Base-Backbone interact. energy: -1.749 local terms energy: -118.426385 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.128 (S_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: 412 Temperature: 1.200000 Total energy: -346.544270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.544270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.847354 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.294 local terms energy: -104.657251 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.303 (S_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: -304.617549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.617549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.780233 (E_RNA) where: Base-Base interactions energy: -202.853 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.052 local terms energy: -101.874968 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.163 (S_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: -297.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.540144 (E_RNA) where: Base-Base interactions energy: -194.917 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.027 local terms energy: -102.595626 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.369 (S_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: 412 Temperature: 1.350000 Total energy: -313.666975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.764297 (E_RNA) where: Base-Base interactions energy: -212.911 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.018 local terms energy: -100.835346 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.097 (S_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: 413 Temperature: 0.900000 Total energy: -414.433841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433841 (E_RNA) where: Base-Base interactions energy: -273.858 where: short stacking energy: -133.440 Base-Backbone interact. energy: -2.200 local terms energy: -138.375114 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -38.399 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -397.953305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.207489 (E_RNA) where: Base-Base interactions energy: -266.925 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.930 local terms energy: -130.352944 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.254 (S_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: 413 Temperature: 1.000000 Total energy: -383.774910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.774910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.806435 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.007 local terms energy: -121.294823 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -377.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.722386 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.288 local terms energy: -114.013382 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.041 (S_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: -343.303997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.303997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.596701 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.968 local terms energy: -117.227570 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.293 (S_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: 413 Temperature: 1.150000 Total energy: -307.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.045512 (E_RNA) where: Base-Base interactions energy: -205.950 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.236 local terms energy: -101.859747 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.640 (S_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: 413 Temperature: 1.200000 Total energy: -341.623824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.651270 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.487 local terms energy: -101.856277 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -299.410746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.162386 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -90.427 Base-Backbone interact. energy: 1.807 local terms energy: -105.245695 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.752 (S_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: 413 Temperature: 1.300000 Total energy: -305.127293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.127293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.184396 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.098 local terms energy: -93.377561 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.057 (S_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: 413 Temperature: 1.350000 Total energy: -318.339176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.520471 (E_RNA) where: Base-Base interactions energy: -216.732 where: short stacking energy: -109.842 Base-Backbone interact. energy: -1.006 local terms energy: -100.782218 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -397.995718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.041668 (E_RNA) where: Base-Base interactions energy: -271.148 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.350 local terms energy: -126.543357 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.046 (S_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: 414 Temperature: 0.950000 Total energy: -397.207720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.207720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438924 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.420 local terms energy: -121.224337 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.231 (S_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: 414 Temperature: 1.000000 Total energy: -388.498018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.001295 (E_RNA) where: Base-Base interactions energy: -270.051 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.561 local terms energy: -118.389293 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -384.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.752933 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.234 local terms energy: -123.680642 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.271 (S_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: -350.615526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.615526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.951458 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.325 local terms energy: -119.478738 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -316.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.616007 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.163 local terms energy: -107.552385 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.154 (S_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: 414 Temperature: 1.200000 Total energy: -306.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.903212 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -94.743 Base-Backbone interact. energy: -0.321 local terms energy: -110.818155 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -317.384365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.474358 (E_RNA) where: Base-Base interactions energy: -210.297 where: short stacking energy: -93.712 Base-Backbone interact. energy: 1.144 local terms energy: -108.321012 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.090 (S_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: 414 Temperature: 1.300000 Total energy: -306.544930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.761578 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.017 local terms energy: -100.853990 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.217 (S_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: 414 Temperature: 1.350000 Total energy: -305.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376565 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.975 local terms energy: -97.816333 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -419.530208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.530208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.549434 (E_RNA) where: Base-Base interactions energy: -280.247 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.959 local terms energy: -138.343460 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.019 (S_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: 415 Temperature: 0.950000 Total energy: -405.198617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.198617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.708295 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.299 local terms energy: -136.072751 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.510 (S_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: 415 Temperature: 1.000000 Total energy: -396.799223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.799223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.855306 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.013 local terms energy: -132.046108 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.056 (S_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: 415 Temperature: 1.050000 Total energy: -371.009070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.009070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271695 (E_RNA) where: Base-Base interactions energy: -243.634 where: short stacking energy: -118.152 Base-Backbone interact. energy: -1.518 local terms energy: -126.119574 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.263 (S_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: 415 Temperature: 1.100000 Total energy: -354.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.108959 (E_RNA) where: Base-Base interactions energy: -246.993 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.718 local terms energy: -107.397898 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.280 (S_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: 415 Temperature: 1.150000 Total energy: -352.806122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.806122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.156462 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.906 local terms energy: -119.929305 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.350 (S_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: 415 Temperature: 1.200000 Total energy: -327.466137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.573234 (E_RNA) where: Base-Base interactions energy: -214.893 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.379 local terms energy: -112.301311 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.107 (S_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: 415 Temperature: 1.250000 Total energy: -317.609839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.003061 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -99.364 Base-Backbone interact. energy: 0.989 local terms energy: -110.406958 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.393 (S_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: 415 Temperature: 1.300000 Total energy: -299.471511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.692664 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -95.808 Base-Backbone interact. energy: 2.875 local terms energy: -104.555503 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.221 (S_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: 415 Temperature: 1.350000 Total energy: -267.118997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.850151 (E_RNA) where: Base-Base interactions energy: -175.266 where: short stacking energy: -77.847 Base-Backbone interact. energy: -0.238 local terms energy: -92.346211 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.731 (S_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: 416 Temperature: 0.900000 Total energy: -409.024407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.024407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.122694 (E_RNA) where: Base-Base interactions energy: -275.481 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.232 local terms energy: -133.409482 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -401.340636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.552039 (E_RNA) where: Base-Base interactions energy: -266.949 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.002 local terms energy: -134.600861 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.211 (S_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: -399.410125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.576886 (E_RNA) where: Base-Base interactions energy: -270.996 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.065 local terms energy: -128.515737 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.167 (S_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: 416 Temperature: 1.050000 Total energy: -363.973367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.973367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.043723 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.001 local terms energy: -115.284892 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -351.790616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903545 (E_RNA) where: Base-Base interactions energy: -236.551 where: short stacking energy: -118.086 Base-Backbone interact. energy: -1.642 local terms energy: -114.710399 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.113 (S_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: 416 Temperature: 1.150000 Total energy: -344.558503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.804993 (E_RNA) where: Base-Base interactions energy: -232.362 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.418 local terms energy: -112.025162 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -377.555314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.555314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612597 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.352 local terms energy: -119.802985 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.057 (S_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: 416 Temperature: 1.250000 Total energy: -307.369572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.369572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.380218 (E_RNA) where: Base-Base interactions energy: -205.916 where: short stacking energy: -93.423 Base-Backbone interact. energy: 0.261 local terms energy: -101.725204 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.011 (S_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: 416 Temperature: 1.300000 Total energy: -290.105195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.105195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.262160 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -86.704 Base-Backbone interact. energy: 0.537 local terms energy: -99.742539 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.157 (S_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: 416 Temperature: 1.350000 Total energy: -305.198263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.198263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376982 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.131 local terms energy: -97.539618 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.179 (S_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: -404.912882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.014204 (E_RNA) where: Base-Base interactions energy: -268.397 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.124 local terms energy: -136.492697 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -398.981254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.981254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.062543 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.316 local terms energy: -129.338407 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -384.879958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925257 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.130 local terms energy: -120.735777 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.045 (S_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: 417 Temperature: 1.050000 Total energy: -382.441342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.441342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931914 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.005 local terms energy: -128.141591 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.491 (S_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: -342.050465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.140122 (E_RNA) where: Base-Base interactions energy: -227.788 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.576 local terms energy: -113.775369 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.090 (S_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: 417 Temperature: 1.150000 Total energy: -331.827310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.073544 (E_RNA) where: Base-Base interactions energy: -229.570 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.077 local terms energy: -102.427105 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -336.564666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.564666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.737141 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.150 local terms energy: -114.505623 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.172 (S_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: 417 Temperature: 1.250000 Total energy: -313.138647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.138647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867183 (E_RNA) where: Base-Base interactions energy: -212.286 where: short stacking energy: -93.184 Base-Backbone interact. energy: -1.005 local terms energy: -100.576015 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.729 (S_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: -297.436830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824836 (E_RNA) where: Base-Base interactions energy: -201.141 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.079 local terms energy: -96.605238 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.388 (S_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: 417 Temperature: 1.350000 Total energy: -295.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.336113 (E_RNA) where: Base-Base interactions energy: -208.609 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.238 local terms energy: -87.488680 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. 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: -401.787605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.787605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907115 (E_RNA) where: Base-Base interactions energy: -271.137 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.202 local terms energy: -130.568203 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.120 (S_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: -400.168256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.168256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.328426 (E_RNA) where: Base-Base interactions energy: -271.663 where: short stacking energy: -137.968 Base-Backbone interact. energy: 0.824 local terms energy: -129.488974 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.160 (S_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: 418 Temperature: 1.000000 Total energy: -394.978873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.978873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202529 (E_RNA) where: Base-Base interactions energy: -266.222 where: short stacking energy: -124.098 Base-Backbone interact. energy: 0.556 local terms energy: -129.537248 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -386.971526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000498 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.298 local terms energy: -128.397441 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -344.619123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.619123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.665394 (E_RNA) where: Base-Base interactions energy: -234.277 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.881 local terms energy: -109.507654 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.046 (S_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: 418 Temperature: 1.150000 Total energy: -348.314810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.314810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451441 (E_RNA) where: Base-Base interactions energy: -239.505 where: short stacking energy: -113.244 Base-Backbone interact. energy: 2.068 local terms energy: -111.015049 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.137 (S_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: -302.964389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.964389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.241776 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.469 local terms energy: -106.319373 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.277 (S_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: 418 Temperature: 1.250000 Total energy: -318.580608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.580608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.889102 (E_RNA) where: Base-Base interactions energy: -213.113 where: short stacking energy: -87.018 Base-Backbone interact. energy: -1.220 local terms energy: -104.556729 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.308 (S_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: 418 Temperature: 1.300000 Total energy: -312.942385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.942385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.966061 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.141 local terms energy: -90.985487 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.024 (S_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: -289.407344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.407344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.863749 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -89.204 Base-Backbone interact. energy: 0.440 local terms energy: -99.227016 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. 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: -409.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.734746 (E_RNA) where: Base-Base interactions energy: -272.476 where: short stacking energy: -132.739 Base-Backbone interact. energy: -1.912 local terms energy: -135.347619 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.109 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -409.677228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.677228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.715922 (E_RNA) where: Base-Base interactions energy: -275.814 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.002 local terms energy: -133.899660 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -394.693030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.693030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739634 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -130.877 Base-Backbone interact. energy: -0.683 local terms energy: -128.761646 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.047 (S_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: -339.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808368 (E_RNA) where: Base-Base interactions energy: -225.376 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.390 local terms energy: -114.042610 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -356.799348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.799348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.917822 (E_RNA) where: Base-Base interactions energy: -240.837 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.767 local terms energy: -115.314362 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.118 (S_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: 419 Temperature: 1.150000 Total energy: -348.945229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.091948 (E_RNA) where: Base-Base interactions energy: -232.733 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.834 local terms energy: -115.524801 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.147 (S_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: -323.822965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.822965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.969985 (E_RNA) where: Base-Base interactions energy: -217.329 where: short stacking energy: -101.861 Base-Backbone interact. energy: -2.051 local terms energy: -104.589455 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.147 (S_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: 419 Temperature: 1.250000 Total energy: -311.111380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.111380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255783 (E_RNA) where: Base-Base interactions energy: -206.100 where: short stacking energy: -96.903 Base-Backbone interact. energy: -0.189 local terms energy: -104.967216 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.144 (S_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: 419 Temperature: 1.300000 Total energy: -298.777105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.777105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.287950 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.666 local terms energy: -95.418643 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.511 (S_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: -279.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.193449 (E_RNA) where: Base-Base interactions energy: -174.198 where: short stacking energy: -84.242 Base-Backbone interact. energy: 0.948 local terms energy: -106.943442 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -411.279875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.279875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340736 (E_RNA) where: Base-Base interactions energy: -279.465 where: short stacking energy: -136.122 Base-Backbone interact. energy: 0.225 local terms energy: -132.100075 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.061 (S_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: 420 Temperature: 0.950000 Total energy: -410.603752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.603752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.699439 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.607 local terms energy: -138.985663 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. 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: -395.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131719 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.156 local terms energy: -127.924835 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.002 (S_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: -373.733630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881993 (E_RNA) where: Base-Base interactions energy: -250.406 where: short stacking energy: -119.749 Base-Backbone interact. energy: 0.759 local terms energy: -124.235423 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.148 (S_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: 420 Temperature: 1.100000 Total energy: -342.845243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.845243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.913002 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.952 local terms energy: -115.677891 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.068 (S_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: 420 Temperature: 1.150000 Total energy: -339.929868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.929868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.267856 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.581 local terms energy: -113.592915 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.338 (S_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: 420 Temperature: 1.200000 Total energy: -311.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725231 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.125 local terms energy: -91.229756 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.119 (S_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: 420 Temperature: 1.250000 Total energy: -312.409539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.409539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.611185 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.349 local terms energy: -110.703360 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 0.202 (S_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: 420 Temperature: 1.300000 Total energy: -299.019600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.019600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.616225 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -83.356 Base-Backbone interact. energy: 0.094 local terms energy: -101.434265 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.597 (S_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: -299.400789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.400789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.742586 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.246 local terms energy: -90.440988 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -407.207211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.416216 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -140.425 Base-Backbone interact. energy: 0.406 local terms energy: -132.534447 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.209 (S_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: 421 Temperature: 0.950000 Total energy: -396.784110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.418370 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.099 local terms energy: -130.266377 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -387.807332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.807332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887810 (E_RNA) where: Base-Base interactions energy: -257.673 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.005 local terms energy: -130.210054 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.080 (S_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: 421 Temperature: 1.050000 Total energy: -384.235110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.235110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237916 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -130.137 Base-Backbone interact. energy: -1.024 local terms energy: -115.506185 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.003 (S_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: 421 Temperature: 1.100000 Total energy: -345.192707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.548409 (E_RNA) where: Base-Base interactions energy: -232.356 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.078 local terms energy: -113.114586 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.356 (S_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: 421 Temperature: 1.150000 Total energy: -315.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.820429 (E_RNA) where: Base-Base interactions energy: -206.519 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.253 local terms energy: -109.048143 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -351.450750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.450750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574255 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -117.704 Base-Backbone interact. energy: -0.004 local terms energy: -120.322766 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.124 (S_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: 421 Temperature: 1.250000 Total energy: -333.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249903 (E_RNA) where: Base-Base interactions energy: -216.731 where: short stacking energy: -109.118 Base-Backbone interact. energy: 0.958 local terms energy: -117.477668 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.019 (S_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: 421 Temperature: 1.300000 Total energy: -321.094696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.094696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.122083 (E_RNA) where: Base-Base interactions energy: -210.174 where: short stacking energy: -88.349 Base-Backbone interact. energy: -0.241 local terms energy: -110.707069 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.027 (S_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: 421 Temperature: 1.350000 Total energy: -312.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.948637 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -86.227 Base-Backbone interact. energy: -0.029 local terms energy: -107.204349 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.239 (S_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: 422 Temperature: 0.900000 Total energy: -409.452883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555333 (E_RNA) where: Base-Base interactions energy: -282.066 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.891 local terms energy: -126.598618 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -402.500940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.500940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.609049 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.002 local terms energy: -129.330408 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.108 (S_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: 422 Temperature: 1.000000 Total energy: -382.122733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.122733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937668 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.030 local terms energy: -126.348732 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.815 (S_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: 422 Temperature: 1.050000 Total energy: -380.814588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.814588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381821 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -118.043 Base-Backbone interact. energy: -1.551 local terms energy: -111.901034 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -327.693681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.693681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.707501 (E_RNA) where: Base-Base interactions energy: -221.963 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.210 local terms energy: -105.533915 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.014 (S_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: 422 Temperature: 1.150000 Total energy: -314.757381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.757381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.546228 (E_RNA) where: Base-Base interactions energy: -203.140 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.825 local terms energy: -111.580665 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -331.163287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.163287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.418315 (E_RNA) where: Base-Base interactions energy: -216.126 where: short stacking energy: -105.494 Base-Backbone interact. energy: 0.036 local terms energy: -115.328649 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.255 (S_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: -350.960873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.960873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.116405 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.124 local terms energy: -109.682803 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.156 (S_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: -327.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.318462 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.770 local terms energy: -107.168087 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -277.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.645703 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -82.210 Base-Backbone interact. energy: -1.008 local terms energy: -95.054612 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.355 (S_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: 423 Temperature: 0.900000 Total energy: -404.843014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.843014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.873034 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.001 local terms energy: -133.595498 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.030 (S_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: 423 Temperature: 0.950000 Total energy: -380.046944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138781 (E_RNA) where: Base-Base interactions energy: -254.130 where: short stacking energy: -111.619 Base-Backbone interact. energy: -0.160 local terms energy: -125.849268 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -392.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.097714 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.042 local terms energy: -127.814343 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.030 (S_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: 423 Temperature: 1.050000 Total energy: -389.232452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.232452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.232452 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.563 local terms energy: -123.213022 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -342.045006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.045006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360022 (E_RNA) where: Base-Base interactions energy: -224.805 where: short stacking energy: -104.054 Base-Backbone interact. energy: -1.337 local terms energy: -116.218048 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.315 (S_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: 423 Temperature: 1.150000 Total energy: -329.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.000416 (E_RNA) where: Base-Base interactions energy: -220.063 where: short stacking energy: -106.785 Base-Backbone interact. energy: -0.007 local terms energy: -109.931323 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.466 (S_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: 423 Temperature: 1.200000 Total energy: -319.658811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.658811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.910950 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -103.021 Base-Backbone interact. energy: 0.440 local terms energy: -97.885267 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.252 (S_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: 423 Temperature: 1.250000 Total energy: -326.845956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.105832 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.681 local terms energy: -114.181900 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.260 (S_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: 423 Temperature: 1.300000 Total energy: -345.900088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986979 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.020 local terms energy: -108.175626 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -294.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.172085 (E_RNA) where: Base-Base interactions energy: -193.454 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.192 local terms energy: -101.525801 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.228 (S_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: 424 Temperature: 0.900000 Total energy: -377.867236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.867236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960978 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.994 local terms energy: -120.971831 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.094 (S_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: 424 Temperature: 0.950000 Total energy: -390.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.779982 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.277 local terms energy: -128.053922 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.028 (S_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: 424 Temperature: 1.000000 Total energy: -383.404055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.531941 (E_RNA) where: Base-Base interactions energy: -264.260 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.001 local terms energy: -119.271552 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.128 (S_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: -352.543407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.543407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288028 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.625 local terms energy: -118.630439 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.745 (S_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: 424 Temperature: 1.100000 Total energy: -338.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560561 (E_RNA) where: Base-Base interactions energy: -228.243 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.250 local terms energy: -110.067816 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.011 (S_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: 424 Temperature: 1.150000 Total energy: -329.041989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.041989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288572 (E_RNA) where: Base-Base interactions energy: -216.457 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.856 local terms energy: -111.976029 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.247 (S_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: 424 Temperature: 1.200000 Total energy: -335.286629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.286629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.376265 (E_RNA) where: Base-Base interactions energy: -224.962 where: short stacking energy: -100.668 Base-Backbone interact. energy: -0.009 local terms energy: -110.405341 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -320.255931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.475754 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -100.575 Base-Backbone interact. energy: -1.039 local terms energy: -108.703273 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.220 (S_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: 424 Temperature: 1.300000 Total energy: -313.499741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.499741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.630150 (E_RNA) where: Base-Base interactions energy: -209.059 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.014 local terms energy: -104.556622 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.130 (S_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: 424 Temperature: 1.350000 Total energy: -307.013505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.013505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.086944 (E_RNA) where: Base-Base interactions energy: -224.570 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.182 local terms energy: -82.334792 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.073 (S_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: 425 Temperature: 0.900000 Total energy: -381.045338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.045338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.086991 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -113.017 Base-Backbone interact. energy: -0.169 local terms energy: -122.443736 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -401.616465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.616465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.675627 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -126.961 Base-Backbone interact. energy: -2.185 local terms energy: -133.639041 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.059 (S_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: 425 Temperature: 1.000000 Total energy: -396.230406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.243740 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -125.615 Base-Backbone interact. energy: 0.169 local terms energy: -125.598449 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -368.044465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.171887 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.079 local terms energy: -127.627415 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.127 (S_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: -323.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317009 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.151 local terms energy: -110.184732 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -382.095422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.095422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112075 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.282 local terms energy: -125.103710 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -320.171912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.171912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.194325 (E_RNA) where: Base-Base interactions energy: -213.871 where: short stacking energy: -104.263 Base-Backbone interact. energy: -1.512 local terms energy: -104.811242 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -313.826033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.826033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251244 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -99.215 Base-Backbone interact. energy: 0.588 local terms energy: -98.236051 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.425 (S_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: 425 Temperature: 1.300000 Total energy: -300.588471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.588471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.857664 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.182 local terms energy: -102.657565 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.269 (S_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: 425 Temperature: 1.350000 Total energy: -293.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.776407 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -92.857 Base-Backbone interact. energy: 0.562 local terms energy: -92.629397 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -404.711633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.711633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.759702 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.328 local terms energy: -133.161718 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.048 (S_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: 426 Temperature: 0.950000 Total energy: -372.366702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.366702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.400233 (E_RNA) where: Base-Base interactions energy: -253.002 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.306 local terms energy: -119.092611 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.034 (S_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: 426 Temperature: 1.000000 Total energy: -395.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.777980 (E_RNA) where: Base-Base interactions energy: -269.757 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.434 local terms energy: -125.587361 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -352.783412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.508093 (E_RNA) where: Base-Base interactions energy: -234.948 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.026 local terms energy: -118.533635 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.725 (S_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: 426 Temperature: 1.100000 Total energy: -352.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989422 (E_RNA) where: Base-Base interactions energy: -235.919 where: short stacking energy: -108.716 Base-Backbone interact. energy: 1.475 local terms energy: -118.544845 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.153 (S_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: 426 Temperature: 1.150000 Total energy: -337.224745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.265055 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -105.248 Base-Backbone interact. energy: -1.194 local terms energy: -112.489959 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -321.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593406 (E_RNA) where: Base-Base interactions energy: -211.954 where: short stacking energy: -97.025 Base-Backbone interact. energy: 1.864 local terms energy: -111.503794 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.023 (S_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: 426 Temperature: 1.250000 Total energy: -306.665122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.665122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794763 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -83.425 Base-Backbone interact. energy: -0.945 local terms energy: -96.165224 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.130 (S_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: 426 Temperature: 1.300000 Total energy: -324.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.995463 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.061 local terms energy: -105.054134 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.502 (S_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: 426 Temperature: 1.350000 Total energy: -295.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037623 (E_RNA) where: Base-Base interactions energy: -196.257 where: short stacking energy: -82.847 Base-Backbone interact. energy: 0.154 local terms energy: -99.934471 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -410.026613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.026613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.041351 (E_RNA) where: Base-Base interactions energy: -280.252 where: short stacking energy: -132.328 Base-Backbone interact. energy: 0.517 local terms energy: -130.305898 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.015 (S_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: 427 Temperature: 0.950000 Total energy: -397.994518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.045630 (E_RNA) where: Base-Base interactions energy: -270.342 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.022 local terms energy: -127.681202 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.051 (S_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: 427 Temperature: 1.000000 Total energy: -371.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340866 (E_RNA) where: Base-Base interactions energy: -240.963 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.860 local terms energy: -129.517800 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -389.419052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.419052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.543672 (E_RNA) where: Base-Base interactions energy: -266.143 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.263 local terms energy: -123.137859 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -359.994806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.997550 (E_RNA) where: Base-Base interactions energy: -243.004 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.416 local terms energy: -116.577671 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -351.095911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.095911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.245064 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.545 local terms energy: -107.375119 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.149 (S_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: 427 Temperature: 1.200000 Total energy: -343.217892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.217892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.389691 (E_RNA) where: Base-Base interactions energy: -225.064 where: short stacking energy: -107.757 Base-Backbone interact. energy: 0.115 local terms energy: -118.441130 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.172 (S_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: -322.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.709614 (E_RNA) where: Base-Base interactions energy: -224.327 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.801 local terms energy: -97.581872 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -287.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.070278 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.636 local terms energy: -96.075602 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.303 (S_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: 427 Temperature: 1.350000 Total energy: -296.640164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.640164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.880207 (E_RNA) where: Base-Base interactions energy: -197.576 where: short stacking energy: -96.751 Base-Backbone interact. energy: -0.736 local terms energy: -98.567500 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. 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: -401.521418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.665705 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.233 local terms energy: -130.058055 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.144 (S_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: 428 Temperature: 0.950000 Total energy: -407.823579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.823579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.922283 (E_RNA) where: Base-Base interactions energy: -274.557 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.009 local terms energy: -133.356703 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.099 (S_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: 428 Temperature: 1.000000 Total energy: -369.020730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277426 (E_RNA) where: Base-Base interactions energy: -241.099 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.603 local terms energy: -127.575016 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.257 (S_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: 428 Temperature: 1.050000 Total energy: -354.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536942 (E_RNA) where: Base-Base interactions energy: -245.775 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.273 local terms energy: -109.489645 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 1.116 (S_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: 428 Temperature: 1.100000 Total energy: -346.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.207716 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -122.167 Base-Backbone interact. energy: 0.575 local terms energy: -114.173100 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.389 (S_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: 428 Temperature: 1.150000 Total energy: -343.663375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.663375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.695509 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.351 local terms energy: -102.324402 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.032 (S_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: 428 Temperature: 1.200000 Total energy: -356.319125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.319125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.719842 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.001 local terms energy: -107.608941 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.401 (S_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: 428 Temperature: 1.250000 Total energy: -308.770554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.770554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850941 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -105.869 Base-Backbone interact. energy: 0.802 local terms energy: -94.163219 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.080 (S_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: 428 Temperature: 1.300000 Total energy: -291.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.316732 (E_RNA) where: Base-Base interactions energy: -192.799 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.379 local terms energy: -99.138836 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.336 (S_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: 428 Temperature: 1.350000 Total energy: -289.619736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.619736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832165 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.332 local terms energy: -92.534629 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -401.622729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.622729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.635796 (E_RNA) where: Base-Base interactions energy: -270.353 where: short stacking energy: -132.115 Base-Backbone interact. energy: -1.574 local terms energy: -129.709443 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.013 (S_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: 429 Temperature: 0.950000 Total energy: -399.978299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.978299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.052790 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.001 local terms energy: -135.482045 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.074 (S_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: -369.332577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.332577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.561378 (E_RNA) where: Base-Base interactions energy: -246.819 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.171 local terms energy: -122.571091 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.229 (S_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: 429 Temperature: 1.050000 Total energy: -343.760510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.760510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.944210 (E_RNA) where: Base-Base interactions energy: -226.963 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.055 local terms energy: -116.926511 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -371.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.554782 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.291 local terms energy: -116.725338 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.090 (S_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: 429 Temperature: 1.150000 Total energy: -360.769259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.139972 (E_RNA) where: Base-Base interactions energy: -246.929 where: short stacking energy: -125.519 Base-Backbone interact. energy: -1.115 local terms energy: -113.096194 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.371 (S_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: 429 Temperature: 1.200000 Total energy: -323.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.377695 (E_RNA) where: Base-Base interactions energy: -209.697 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.956 local terms energy: -112.724607 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.308 (S_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: 429 Temperature: 1.250000 Total energy: -300.049725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.049725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.471538 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.589 local terms energy: -103.281421 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -304.080991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.080991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.141785 (E_RNA) where: Base-Base interactions energy: -201.894 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.170 local terms energy: -102.078092 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -9.363 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.061 (S_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: 429 Temperature: 1.350000 Total energy: -283.595039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.595039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.910560 (E_RNA) where: Base-Base interactions energy: -193.582 where: short stacking energy: -88.003 Base-Backbone interact. energy: 0.862 local terms energy: -91.190344 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -416.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.095186 (E_RNA) where: Base-Base interactions energy: -281.008 where: short stacking energy: -133.608 Base-Backbone interact. energy: -1.232 local terms energy: -133.855377 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -393.037571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.037571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.099697 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.004 local terms energy: -125.254041 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.062 (S_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: -369.875350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.875350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903331 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.046 local terms energy: -116.286901 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.028 (S_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: 430 Temperature: 1.050000 Total energy: -356.375929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.375929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.480762 (E_RNA) where: Base-Base interactions energy: -235.681 where: short stacking energy: -120.722 Base-Backbone interact. energy: 0.111 local terms energy: -120.911243 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -366.092262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.092262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.131676 (E_RNA) where: Base-Base interactions energy: -243.709 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.206 local terms energy: -122.216161 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.039 (S_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: 430 Temperature: 1.150000 Total energy: -377.283726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.283726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.704704 (E_RNA) where: Base-Base interactions energy: -247.633 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.817 local terms energy: -129.254767 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -320.588039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.588039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631358 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.083 local terms energy: -101.787875 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.043 (S_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: 430 Temperature: 1.250000 Total energy: -318.106744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.106744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905533 (E_RNA) where: Base-Base interactions energy: -217.913 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.095 local terms energy: -100.897860 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -301.218573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.218573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.916984 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -92.329 Base-Backbone interact. energy: -1.314 local terms energy: -88.791326 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.698 (S_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: 430 Temperature: 1.350000 Total energy: -291.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.518527 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -88.398 Base-Backbone interact. energy: 0.199 local terms energy: -98.651752 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -409.188546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.188546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.258840 (E_RNA) where: Base-Base interactions energy: -275.756 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.162 local terms energy: -133.340986 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.070 (S_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: 431 Temperature: 0.950000 Total energy: -401.686820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.804681 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.146 local terms energy: -131.993213 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.118 (S_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: 431 Temperature: 1.000000 Total energy: -379.584755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.584755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.680877 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.175 local terms energy: -128.643648 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.096 (S_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: 431 Temperature: 1.050000 Total energy: -393.433644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783467 (E_RNA) where: Base-Base interactions energy: -263.375 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.259 local terms energy: -130.149703 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -381.454844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.472497 (E_RNA) where: Base-Base interactions energy: -260.058 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.035 local terms energy: -121.449317 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.018 (S_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: 431 Temperature: 1.150000 Total energy: -337.476052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.476052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.712326 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.262 local terms energy: -113.271592 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.236 (S_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: 431 Temperature: 1.200000 Total energy: -339.594795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.594795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.999235 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.788 local terms energy: -108.903695 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.404 (S_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: 431 Temperature: 1.250000 Total energy: -331.171091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.171091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490091 (E_RNA) where: Base-Base interactions energy: -223.853 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.077 local terms energy: -107.559857 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.319 (S_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: 431 Temperature: 1.300000 Total energy: -301.461826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.461826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.607477 (E_RNA) where: Base-Base interactions energy: -208.780 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.294 local terms energy: -92.532846 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.146 (S_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: 431 Temperature: 1.350000 Total energy: -303.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.729091 (E_RNA) where: Base-Base interactions energy: -201.524 where: short stacking energy: -84.391 Base-Backbone interact. energy: -0.602 local terms energy: -101.602846 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.047 (S_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: 432 Temperature: 0.900000 Total energy: -400.608759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.608759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.681507 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.318 local terms energy: -130.846537 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -401.730972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.730972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750059 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -123.231 Base-Backbone interact. energy: -1.281 local terms energy: -135.532631 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.019 (S_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: 432 Temperature: 1.000000 Total energy: -380.276843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.276843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859318 (E_RNA) where: Base-Base interactions energy: -252.659 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.045 local terms energy: -128.155158 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -384.582326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.434575 (E_RNA) where: Base-Base interactions energy: -256.506 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.212 local terms energy: -128.716374 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.852 (S_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: 432 Temperature: 1.100000 Total energy: -380.907038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.051697 (E_RNA) where: Base-Base interactions energy: -254.856 where: short stacking energy: -120.879 Base-Backbone interact. energy: -1.479 local terms energy: -124.716197 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.145 (S_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: 432 Temperature: 1.150000 Total energy: -364.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021057 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -115.827 Base-Backbone interact. energy: -0.621 local terms energy: -118.706669 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -345.277200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.358279 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.073 local terms energy: -116.205001 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -321.383057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.433911 (E_RNA) where: Base-Base interactions energy: -212.478 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.273 local terms energy: -108.683204 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.051 (S_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: 432 Temperature: 1.300000 Total energy: -299.201343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.201343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.369460 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.318 local terms energy: -101.268138 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.168 (S_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: 432 Temperature: 1.350000 Total energy: -297.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.905369 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.061 local terms energy: -93.998575 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.049 (S_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: 433 Temperature: 0.900000 Total energy: -401.490796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779628 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -131.134 Base-Backbone interact. energy: -0.630 local terms energy: -132.762522 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.289 (S_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: 433 Temperature: 0.950000 Total energy: -386.508890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.596513 (E_RNA) where: Base-Base interactions energy: -254.056 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.150 local terms energy: -132.391126 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.088 (S_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: 433 Temperature: 1.000000 Total energy: -388.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080672 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.000 local terms energy: -134.387201 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -384.969700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901785 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.535 local terms energy: -124.068753 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -378.692264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.692264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.747152 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.351 local terms energy: -116.243467 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.055 (S_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: 433 Temperature: 1.150000 Total energy: -369.292920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.292920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362939 (E_RNA) where: Base-Base interactions energy: -247.200 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.289 local terms energy: -121.873748 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -313.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.687332 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -99.930 Base-Backbone interact. energy: -0.816 local terms energy: -106.168957 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -323.395662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.395662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.599443 (E_RNA) where: Base-Base interactions energy: -222.092 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.122 local terms energy: -101.385373 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -303.481807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.481807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.589806 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.266 local terms energy: -92.302344 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.108 (S_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: 433 Temperature: 1.350000 Total energy: -306.086345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.086345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.774832 (E_RNA) where: Base-Base interactions energy: -196.366 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.179 local terms energy: -110.229109 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -410.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.330062 (E_RNA) where: Base-Base interactions energy: -278.375 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.299 local terms energy: -131.656142 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -37.902 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -400.627919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.627919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.668688 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.195 local terms energy: -129.735569 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.041 (S_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: 434 Temperature: 1.000000 Total energy: -390.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.612392 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -124.975 Base-Backbone interact. energy: 1.176 local terms energy: -128.745744 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -373.371329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395824 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.557 local terms energy: -112.807279 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.024 (S_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: 434 Temperature: 1.100000 Total energy: -338.902422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018205 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -107.697 Base-Backbone interact. energy: -0.184 local terms energy: -104.259740 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -378.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589049 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -119.248 Base-Backbone interact. energy: -1.539 local terms energy: -118.066865 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -334.035633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.118549 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -108.182 Base-Backbone interact. energy: 0.011 local terms energy: -108.994650 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -330.254739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.254739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.602451 (E_RNA) where: Base-Base interactions energy: -218.450 where: short stacking energy: -104.175 Base-Backbone interact. energy: -0.542 local terms energy: -111.610419 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.348 (S_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: -327.707796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.707796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255782 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -104.620 Base-Backbone interact. energy: -1.325 local terms energy: -122.140426 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.548 (S_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: -293.678936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.823737 (E_RNA) where: Base-Base interactions energy: -193.126 where: short stacking energy: -89.746 Base-Backbone interact. energy: -0.364 local terms energy: -100.333137 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -397.472561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.472561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.572889 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -126.340 Base-Backbone interact. energy: -0.225 local terms energy: -131.311586 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.100 (S_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: 435 Temperature: 0.950000 Total energy: -397.441995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592077 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -132.247 Base-Backbone interact. energy: -0.301 local terms energy: -134.556822 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.150 (S_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: 435 Temperature: 1.000000 Total energy: -389.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333722 (E_RNA) where: Base-Base interactions energy: -271.299 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.115 local terms energy: -118.920194 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.414 (S_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: 435 Temperature: 1.050000 Total energy: -343.529095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.642596 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.003 local terms energy: -108.034664 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -356.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330053 (E_RNA) where: Base-Base interactions energy: -236.471 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.390 local terms energy: -119.468567 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.277 (S_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: 435 Temperature: 1.150000 Total energy: -316.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094965 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.253 local terms energy: -112.615225 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -342.523554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.523554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.645050 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -102.709 Base-Backbone interact. energy: 1.959 local terms energy: -116.609507 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.121 (S_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: 435 Temperature: 1.250000 Total energy: -334.103957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.103957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.405394 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -101.552 Base-Backbone interact. energy: -1.265 local terms energy: -114.081107 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.301 (S_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: 435 Temperature: 1.300000 Total energy: -305.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470565 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.191 local terms energy: -95.796902 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.147 (S_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: -294.496631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.496631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.802517 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -93.594 Base-Backbone interact. energy: -0.926 local terms energy: -96.228654 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.306 (S_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: 436 Temperature: 0.900000 Total energy: -407.339272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.339272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.375072 (E_RNA) where: Base-Base interactions energy: -275.309 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.064 local terms energy: -132.002739 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.036 (S_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: 436 Temperature: 0.950000 Total energy: -400.989006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.989006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142907 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.016 local terms energy: -130.767665 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.154 (S_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: 436 Temperature: 1.000000 Total energy: -396.636819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.636819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718046 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.164 local terms energy: -129.393145 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -345.012002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086598 (E_RNA) where: Base-Base interactions energy: -223.712 where: short stacking energy: -107.013 Base-Backbone interact. energy: -2.417 local terms energy: -118.957513 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -355.714140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.714140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751353 (E_RNA) where: Base-Base interactions energy: -241.052 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.636 local terms energy: -114.063723 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -321.377225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.377225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.729840 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.089 local terms energy: -112.671461 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.353 (S_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: 436 Temperature: 1.200000 Total energy: -348.265345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.265345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308025 (E_RNA) where: Base-Base interactions energy: -231.065 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.159 local terms energy: -117.083780 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.043 (S_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: 436 Temperature: 1.250000 Total energy: -320.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.769918 (E_RNA) where: Base-Base interactions energy: -216.838 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.061 local terms energy: -104.870647 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 1.034 (S_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: 436 Temperature: 1.300000 Total energy: -304.753466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.753466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.118783 (E_RNA) where: Base-Base interactions energy: -196.115 where: short stacking energy: -88.844 Base-Backbone interact. energy: -1.276 local terms energy: -107.728087 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.365 (S_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: 436 Temperature: 1.350000 Total energy: -285.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.796971 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.117 local terms energy: -99.788392 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.416 (S_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: 437 Temperature: 0.900000 Total energy: -406.276637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.276637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.481571 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.710 local terms energy: -134.228542 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.205 (S_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: 437 Temperature: 0.950000 Total energy: -395.057472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.057472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148804 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.327 local terms energy: -126.069866 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.091 (S_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: 437 Temperature: 1.000000 Total energy: -390.961189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.180696 (E_RNA) where: Base-Base interactions energy: -261.549 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.178 local terms energy: -129.454132 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.220 (S_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: 437 Temperature: 1.050000 Total energy: -363.465620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.946951 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.381 local terms energy: -119.496946 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.481 (S_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: 437 Temperature: 1.100000 Total energy: -335.547861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.547861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988143 (E_RNA) where: Base-Base interactions energy: -222.315 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.575 local terms energy: -113.098643 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.440 (S_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: 437 Temperature: 1.150000 Total energy: -323.419505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.419505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462341 (E_RNA) where: Base-Base interactions energy: -214.886 where: short stacking energy: -98.508 Base-Backbone interact. energy: 0.461 local terms energy: -109.037607 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -337.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.693577 (E_RNA) where: Base-Base interactions energy: -234.138 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.133 local terms energy: -103.422982 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.404 (S_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: 437 Temperature: 1.250000 Total energy: -325.594575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.594575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.678888 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -103.784 Base-Backbone interact. energy: -0.239 local terms energy: -107.602880 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.084 (S_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: 437 Temperature: 1.300000 Total energy: -280.054006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.054006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.298356 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.669 local terms energy: -93.483444 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.244 (S_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: 437 Temperature: 1.350000 Total energy: -292.605194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.605194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918514 (E_RNA) where: Base-Base interactions energy: -190.812 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.405 local terms energy: -101.701569 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -399.740932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.740932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.085764 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -125.223 Base-Backbone interact. energy: -1.384 local terms energy: -128.231812 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.345 (S_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: 438 Temperature: 0.950000 Total energy: -390.901769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.976376 (E_RNA) where: Base-Base interactions energy: -261.864 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.639 local terms energy: -128.473563 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.075 (S_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: 438 Temperature: 1.000000 Total energy: -396.436321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.436321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858052 (E_RNA) where: Base-Base interactions energy: -269.959 where: short stacking energy: -131.912 Base-Backbone interact. energy: 0.385 local terms energy: -127.283901 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.422 (S_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: 438 Temperature: 1.050000 Total energy: -372.548794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.548794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678230 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -123.686 Base-Backbone interact. energy: 0.464 local terms energy: -115.829951 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.129 (S_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: 438 Temperature: 1.100000 Total energy: -334.516464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.516464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.748183 (E_RNA) where: Base-Base interactions energy: -225.301 where: short stacking energy: -105.870 Base-Backbone interact. energy: -0.173 local terms energy: -109.274239 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.232 (S_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: 438 Temperature: 1.150000 Total energy: -339.053272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.053272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.276435 (E_RNA) where: Base-Base interactions energy: -226.751 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.521 local terms energy: -112.004603 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.223 (S_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: 438 Temperature: 1.200000 Total energy: -355.211937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.211937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.223324 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.031 local terms energy: -118.460835 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.011 (S_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: 438 Temperature: 1.250000 Total energy: -316.868616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.868616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.034142 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.026 local terms energy: -111.454304 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -290.152058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.388065 (E_RNA) where: Base-Base interactions energy: -193.032 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.655 local terms energy: -96.700743 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.236 (S_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: 438 Temperature: 1.350000 Total energy: -251.735945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.704072 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -78.236 Base-Backbone interact. energy: -1.446 local terms energy: -88.804470 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 1.968 (S_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: 439 Temperature: 0.900000 Total energy: -383.849135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335920 (E_RNA) where: Base-Base interactions energy: -259.237 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.027 local terms energy: -125.071344 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -399.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.175374 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -136.432 Base-Backbone interact. energy: -1.566 local terms energy: -125.984334 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -386.957700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.120210 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -126.644 Base-Backbone interact. energy: -0.731 local terms energy: -124.061909 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.163 (S_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: 439 Temperature: 1.050000 Total energy: -363.078643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.157104 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.136 local terms energy: -119.028361 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.078 (S_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: -353.675976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.675976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.429585 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -124.269 Base-Backbone interact. energy: -0.514 local terms energy: -117.735660 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -322.065893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.065893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.122275 (E_RNA) where: Base-Base interactions energy: -216.614 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.935 local terms energy: -104.573126 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.056 (S_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: 439 Temperature: 1.200000 Total energy: -326.210608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.210608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.318774 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.112 local terms energy: -112.938225 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.108 (S_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: 439 Temperature: 1.250000 Total energy: -319.939533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.939533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.154435 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.755 local terms energy: -106.710535 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -287.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675456 (E_RNA) where: Base-Base interactions energy: -186.376 where: short stacking energy: -86.873 Base-Backbone interact. energy: 1.233 local terms energy: -102.532104 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.058 (S_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: 439 Temperature: 1.350000 Total energy: -268.326156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.326156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949315 (E_RNA) where: Base-Base interactions energy: -183.845 where: short stacking energy: -88.540 Base-Backbone interact. energy: -0.171 local terms energy: -84.933426 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -411.006971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.006971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.075839 (E_RNA) where: Base-Base interactions energy: -275.196 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.631 local terms energy: -135.248510 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.069 (S_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: 440 Temperature: 0.950000 Total energy: -383.788955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.788955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817806 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -127.632 Base-Backbone interact. energy: 0.094 local terms energy: -128.043645 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.414270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476157 (E_RNA) where: Base-Base interactions energy: -252.703 where: short stacking energy: -120.696 Base-Backbone interact. energy: 0.486 local terms energy: -128.259793 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.062 (S_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: 440 Temperature: 1.050000 Total energy: -343.668277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.801008 (E_RNA) where: Base-Base interactions energy: -234.983 where: short stacking energy: -109.408 Base-Backbone interact. energy: -0.067 local terms energy: -108.751577 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.133 (S_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: -372.090726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.644290 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.001 local terms energy: -126.917788 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.554 (S_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: 440 Temperature: 1.150000 Total energy: -362.176553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.176553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.353793 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.216 local terms energy: -124.885462 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -347.296153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.296153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.597112 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -103.479 Base-Backbone interact. energy: 2.046 local terms energy: -126.529964 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.301 (S_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: 440 Temperature: 1.250000 Total energy: -317.088198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.088198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.857029 (E_RNA) where: Base-Base interactions energy: -201.823 where: short stacking energy: -94.905 Base-Backbone interact. energy: 0.701 local terms energy: -116.734817 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -305.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.828396 (E_RNA) where: Base-Base interactions energy: -203.181 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.087 local terms energy: -102.560190 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.214 (S_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: 440 Temperature: 1.350000 Total energy: -253.892825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.892825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.615423 (E_RNA) where: Base-Base interactions energy: -171.820 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.230 local terms energy: -82.565643 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -410.474426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.474426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.577702 (E_RNA) where: Base-Base interactions energy: -279.577 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.733 local terms energy: -129.268431 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.103 (S_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: 441 Temperature: 0.950000 Total energy: -385.802996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.133937 (E_RNA) where: Base-Base interactions energy: -264.901 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.242 local terms energy: -120.990281 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -369.377681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.377681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.810225 (E_RNA) where: Base-Base interactions energy: -246.413 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.262 local terms energy: -124.135937 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 1.433 (S_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: -378.908873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.908873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.940509 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.280 local terms energy: -113.729760 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.032 (S_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: 441 Temperature: 1.100000 Total energy: -356.034937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.034937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.077201 (E_RNA) where: Base-Base interactions energy: -237.478 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.243 local terms energy: -118.356043 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.042 (S_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: 441 Temperature: 1.150000 Total energy: -358.962980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.962980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.962980 (E_RNA) where: Base-Base interactions energy: -236.685 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.074 local terms energy: -122.204313 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -363.727328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.727328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807873 (E_RNA) where: Base-Base interactions energy: -244.500 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.157 local terms energy: -119.150954 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -317.133845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.747382 (E_RNA) where: Base-Base interactions energy: -216.026 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.228 local terms energy: -101.493948 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.614 (S_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: 441 Temperature: 1.300000 Total energy: -293.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116287 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -83.909 Base-Backbone interact. energy: -1.227 local terms energy: -97.858142 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.081 (S_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: 441 Temperature: 1.350000 Total energy: -257.146889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.146889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.377426 (E_RNA) where: Base-Base interactions energy: -169.121 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.122 local terms energy: -88.134310 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -413.512271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.627853 (E_RNA) where: Base-Base interactions energy: -278.115 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.230 local terms energy: -135.282895 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -388.054672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228446 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.593 local terms energy: -122.259838 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.174 (S_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: 442 Temperature: 1.000000 Total energy: -398.167785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.324346 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.201 local terms energy: -130.219773 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -374.047054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.047206 (E_RNA) where: Base-Base interactions energy: -255.380 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.601 local terms energy: -118.066460 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -32.716 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -338.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.003052 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.297 local terms energy: -112.722373 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.112 (S_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: 442 Temperature: 1.150000 Total energy: -343.134447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.134447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.353683 (E_RNA) where: Base-Base interactions energy: -228.192 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.862 local terms energy: -114.299950 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.219 (S_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: 442 Temperature: 1.200000 Total energy: -369.006447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.852252 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.943 local terms energy: -116.755863 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -307.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345196 (E_RNA) where: Base-Base interactions energy: -207.843 where: short stacking energy: -88.184 Base-Backbone interact. energy: 0.045 local terms energy: -100.547498 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.452 (S_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: 442 Temperature: 1.300000 Total energy: -307.346183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.346183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.533534 (E_RNA) where: Base-Base interactions energy: -202.055 where: short stacking energy: -92.975 Base-Backbone interact. energy: -2.283 local terms energy: -104.195494 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -252.662449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.662449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.608814 (E_RNA) where: Base-Base interactions energy: -164.743 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.081 local terms energy: -88.785242 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -407.211730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.211730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760740 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.218 local terms energy: -138.815831 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.549 (S_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: 443 Temperature: 0.950000 Total energy: -404.423793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.423793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.461621 (E_RNA) where: Base-Base interactions energy: -271.297 where: short stacking energy: -131.950 Base-Backbone interact. energy: 0.015 local terms energy: -133.179630 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -381.105248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.105248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.175019 (E_RNA) where: Base-Base interactions energy: -254.705 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.009 local terms energy: -126.461140 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -370.623960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.643314 (E_RNA) where: Base-Base interactions energy: -257.884 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.682 local terms energy: -112.077554 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.019 (S_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: 443 Temperature: 1.100000 Total energy: -369.672568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.672568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.811986 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -113.778 Base-Backbone interact. energy: -1.113 local terms energy: -130.060584 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.139 (S_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: 443 Temperature: 1.150000 Total energy: -363.754175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.837492 (E_RNA) where: Base-Base interactions energy: -244.284 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.280 local terms energy: -119.273626 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -332.795012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.795012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.919880 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.512 local terms energy: -119.120091 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -328.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.781213 (E_RNA) where: Base-Base interactions energy: -214.287 where: short stacking energy: -102.017 Base-Backbone interact. energy: -1.276 local terms energy: -113.218356 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.200 (S_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: 443 Temperature: 1.300000 Total energy: -308.637283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.637283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.623257 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.518 local terms energy: -94.819364 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -286.457094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806465 (E_RNA) where: Base-Base interactions energy: -191.264 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.307 local terms energy: -95.235805 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -400.650856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.650856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.693460 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.018 local terms energy: -132.181310 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.043 (S_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: 444 Temperature: 0.950000 Total energy: -405.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152645 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.067 local terms energy: -137.487269 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.009 (S_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: -389.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814647 (E_RNA) where: Base-Base interactions energy: -266.052 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.067 local terms energy: -123.695698 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.024 (S_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: 444 Temperature: 1.050000 Total energy: -365.692834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.775151 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.021 local terms energy: -115.020490 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.082 (S_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: 444 Temperature: 1.100000 Total energy: -367.613973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.634165 (E_RNA) where: Base-Base interactions energy: -242.308 where: short stacking energy: -107.053 Base-Backbone interact. energy: -1.752 local terms energy: -123.574442 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -341.633327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.633327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.713081 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.363 local terms energy: -110.925551 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.080 (S_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: 444 Temperature: 1.200000 Total energy: -304.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.543420 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.078 local terms energy: -104.468711 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.197 (S_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: 444 Temperature: 1.250000 Total energy: -322.079484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.079484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579329 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.460 local terms energy: -111.870892 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.500 (S_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: 444 Temperature: 1.300000 Total energy: -311.551186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.551186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.659150 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -93.060 Base-Backbone interact. energy: -1.053 local terms energy: -97.532328 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.108 (S_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: 444 Temperature: 1.350000 Total energy: -298.168677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.168677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.356159 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.232 local terms energy: -105.538402 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -412.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.690544 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.001 local terms energy: -133.835380 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.206 (S_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: -387.367495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.367495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.724542 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.343 local terms energy: -124.330496 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.357 (S_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: 445 Temperature: 1.000000 Total energy: -401.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.409473 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.726 local terms energy: -131.007432 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.089 (S_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: 445 Temperature: 1.050000 Total energy: -368.082124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.082124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.183170 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.008 local terms energy: -121.426289 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.101 (S_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: 445 Temperature: 1.100000 Total energy: -367.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.916079 (E_RNA) where: Base-Base interactions energy: -242.143 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.880 local terms energy: -124.893448 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -356.708572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739163 (E_RNA) where: Base-Base interactions energy: -240.594 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.636 local terms energy: -115.508884 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.031 (S_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: -322.357160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.415875 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.935 local terms energy: -107.213194 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.059 (S_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: 445 Temperature: 1.250000 Total energy: -322.757188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.757188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.992809 (E_RNA) where: Base-Base interactions energy: -217.616 where: short stacking energy: -106.546 Base-Backbone interact. energy: 2.578 local terms energy: -107.954164 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.236 (S_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: 445 Temperature: 1.300000 Total energy: -311.411078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.411078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457967 (E_RNA) where: Base-Base interactions energy: -211.728 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.598 local terms energy: -99.131927 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.047 (S_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: 445 Temperature: 1.350000 Total energy: -295.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.465625 (E_RNA) where: Base-Base interactions energy: -196.641 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.492 local terms energy: -98.333038 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -400.074286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.074286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.178869 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.010 local terms energy: -129.354415 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -399.241037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.241037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.308143 (E_RNA) where: Base-Base interactions energy: -272.912 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.002 local terms energy: -126.393893 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.067 (S_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: 446 Temperature: 1.000000 Total energy: -388.204460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.204460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.261206 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -121.171 Base-Backbone interact. energy: 0.112 local terms energy: -129.159181 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.057 (S_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: 446 Temperature: 1.050000 Total energy: -391.343944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.343944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.343944 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.099 local terms energy: -125.093033 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.151 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -342.827508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199704 (E_RNA) where: Base-Base interactions energy: -227.950 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.127 local terms energy: -115.122666 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -338.611207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.806178 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.079 local terms energy: -110.935243 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.195 (S_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: 446 Temperature: 1.200000 Total energy: -323.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316260 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -105.791 Base-Backbone interact. energy: 0.051 local terms energy: -103.590873 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.443 (S_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: 446 Temperature: 1.250000 Total energy: -337.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.301642 (E_RNA) where: Base-Base interactions energy: -222.126 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.008 local terms energy: -115.167769 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.217 (S_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: -297.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.508938 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.187 local terms energy: -95.151644 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.069 (S_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: 446 Temperature: 1.350000 Total energy: -287.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.388578 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.105 local terms energy: -94.566901 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -407.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.997915 (E_RNA) where: Base-Base interactions energy: -279.844 where: short stacking energy: -139.973 Base-Backbone interact. energy: -0.001 local terms energy: -128.152864 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.006 (S_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: 447 Temperature: 0.950000 Total energy: -394.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183814 (E_RNA) where: Base-Base interactions energy: -263.679 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.931 local terms energy: -129.573220 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 0.135 (S_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: 447 Temperature: 1.000000 Total energy: -387.960050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.003012 (E_RNA) where: Base-Base interactions energy: -254.958 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.010 local terms energy: -133.035197 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.043 (S_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: 447 Temperature: 1.050000 Total energy: -373.592641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.592641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.503226 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.398 local terms energy: -122.808311 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.911 (S_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: 447 Temperature: 1.100000 Total energy: -358.825390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.939969 (E_RNA) where: Base-Base interactions energy: -236.706 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.899 local terms energy: -121.335064 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.115 (S_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: 447 Temperature: 1.150000 Total energy: -337.308745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.308745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.409457 (E_RNA) where: Base-Base interactions energy: -232.128 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.494 local terms energy: -104.786825 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -312.620080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.654482 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.137 local terms energy: -103.252470 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -300.007009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.007009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.304852 (E_RNA) where: Base-Base interactions energy: -201.834 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.718 local terms energy: -97.752870 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.298 (S_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: 447 Temperature: 1.300000 Total energy: -318.109754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.109754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.153036 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.036 local terms energy: -113.366717 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.043 (S_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: 447 Temperature: 1.350000 Total energy: -282.881705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.183606 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -85.695 Base-Backbone interact. energy: -0.005 local terms energy: -104.088451 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.302 (S_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: 448 Temperature: 0.900000 Total energy: -408.723818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.723818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.796653 (E_RNA) where: Base-Base interactions energy: -273.540 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.313 local terms energy: -134.943797 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -396.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.727251 (E_RNA) where: Base-Base interactions energy: -261.926 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.240 local terms energy: -134.561929 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.096 (S_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: 448 Temperature: 1.000000 Total energy: -382.763641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.397019 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.338 local terms energy: -116.843652 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -372.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.893056 (E_RNA) where: Base-Base interactions energy: -249.094 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.342 local terms energy: -123.457327 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -374.070767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.070767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.292965 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -128.156 Base-Backbone interact. energy: -0.249 local terms energy: -127.820489 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.222 (S_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: 448 Temperature: 1.150000 Total energy: -334.342172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.342172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.663102 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.262 local terms energy: -102.839327 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -321.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.877105 (E_RNA) where: Base-Base interactions energy: -204.071 where: short stacking energy: -100.726 Base-Backbone interact. energy: 0.063 local terms energy: -117.869883 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -311.298623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413963 (E_RNA) where: Base-Base interactions energy: -201.103 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.278 local terms energy: -110.033361 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.115 (S_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: 448 Temperature: 1.300000 Total energy: -272.405743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.202711 (E_RNA) where: Base-Base interactions energy: -181.580 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.454 local terms energy: -93.168475 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -281.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.143768 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.081 local terms energy: -98.285034 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.143 (S_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: 449 Temperature: 0.900000 Total energy: -406.753761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.753761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.766274 (E_RNA) where: Base-Base interactions energy: -265.827 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.731 local terms energy: -140.208036 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.013 (S_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: 449 Temperature: 0.950000 Total energy: -400.569711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.569711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.596201 (E_RNA) where: Base-Base interactions energy: -270.579 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.041 local terms energy: -129.976167 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.026 (S_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: 449 Temperature: 1.000000 Total energy: -390.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.930474 (E_RNA) where: Base-Base interactions energy: -264.241 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.050 local terms energy: -126.639650 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.022 (S_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: 449 Temperature: 1.050000 Total energy: -390.312569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.312569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482157 (E_RNA) where: Base-Base interactions energy: -259.305 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.212 local terms energy: -130.965595 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.170 (S_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: 449 Temperature: 1.100000 Total energy: -373.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.565929 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.015 local terms energy: -124.711905 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.842 (S_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: 449 Temperature: 1.150000 Total energy: -333.257222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.571057 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -107.418 Base-Backbone interact. energy: -2.202 local terms energy: -105.880435 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.314 (S_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: 449 Temperature: 1.200000 Total energy: -309.073364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.073364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494647 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.404 local terms energy: -104.015663 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.421 (S_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: 449 Temperature: 1.250000 Total energy: -300.199899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.199899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.510673 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -90.419 Base-Backbone interact. energy: -1.184 local terms energy: -99.922115 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.311 (S_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: 449 Temperature: 1.300000 Total energy: -302.943262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.943262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074230 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.300 local terms energy: -98.885292 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -264.684108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.684108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.747862 (E_RNA) where: Base-Base interactions energy: -175.208 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.553 local terms energy: -89.987481 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 1.064 (S_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: 450 Temperature: 0.900000 Total energy: -410.529295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.529295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.089665 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -120.164 Base-Backbone interact. energy: -1.350 local terms energy: -141.745303 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.560 (S_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: 450 Temperature: 0.950000 Total energy: -392.533697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.571902 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.852 local terms energy: -130.866535 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -402.859512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.859512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.891279 (E_RNA) where: Base-Base interactions energy: -279.498 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.006 local terms energy: -123.387414 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.032 (S_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: 450 Temperature: 1.050000 Total energy: -385.662139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.662139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.881257 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.803 local terms energy: -134.495711 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.219 (S_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: 450 Temperature: 1.100000 Total energy: -350.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.273721 (E_RNA) where: Base-Base interactions energy: -233.171 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.123 local terms energy: -115.980066 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -335.950766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.178749 (E_RNA) where: Base-Base interactions energy: -224.635 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.034 local terms energy: -111.509867 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.228 (S_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: 450 Temperature: 1.200000 Total energy: -313.107107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.107107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.107107 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.542 local terms energy: -105.877890 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.100 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -302.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.505832 (E_RNA) where: Base-Base interactions energy: -198.214 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.275 local terms energy: -104.016273 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.162 (S_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: 450 Temperature: 1.300000 Total energy: -301.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953643 (E_RNA) where: Base-Base interactions energy: -196.499 where: short stacking energy: -95.145 Base-Backbone interact. energy: -0.965 local terms energy: -104.489580 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -299.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.922272 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.308 local terms energy: -109.247356 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.124 (S_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: 451 Temperature: 0.900000 Total energy: -405.270125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.270125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.300175 (E_RNA) where: Base-Base interactions energy: -274.814 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.000 local terms energy: -130.485604 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.030 (S_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: 451 Temperature: 0.950000 Total energy: -397.767617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.767617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.810260 (E_RNA) where: Base-Base interactions energy: -273.362 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.046 local terms energy: -124.402324 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -389.865115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.880245 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.473 local terms energy: -130.941133 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.015 (S_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: -380.903540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221563 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.001 local terms energy: -127.689205 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.318 (S_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: 451 Temperature: 1.100000 Total energy: -339.812442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.812442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.048771 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.388 local terms energy: -111.431829 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.236 (S_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: -331.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.556282 (E_RNA) where: Base-Base interactions energy: -218.134 where: short stacking energy: -103.561 Base-Backbone interact. energy: -1.105 local terms energy: -112.317894 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -316.884336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.884336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.122183 (E_RNA) where: Base-Base interactions energy: -211.216 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.157 local terms energy: -105.748963 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.238 (S_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: 451 Temperature: 1.250000 Total energy: -317.725261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.725261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852661 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -93.438 Base-Backbone interact. energy: -0.017 local terms energy: -106.449387 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.127 (S_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: 451 Temperature: 1.300000 Total energy: -305.393260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.393260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.722670 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.385 local terms energy: -100.081985 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -286.741124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.741124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.068624 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.031 local terms energy: -98.962229 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 0.327 (S_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: 452 Temperature: 0.900000 Total energy: -406.418481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.418481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.470853 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.068 local terms energy: -133.864219 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -402.955414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.955414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.972892 (E_RNA) where: Base-Base interactions energy: -267.643 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.631 local terms energy: -134.699475 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.017 (S_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: -366.743351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.743351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826711 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -117.517 Base-Backbone interact. energy: -1.592 local terms energy: -125.643298 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.083 (S_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: 452 Temperature: 1.050000 Total energy: -386.249158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.249158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.481332 (E_RNA) where: Base-Base interactions energy: -259.184 where: short stacking energy: -119.629 Base-Backbone interact. energy: -1.305 local terms energy: -125.992298 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.232 (S_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: 452 Temperature: 1.100000 Total energy: -366.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019589 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -114.349 Base-Backbone interact. energy: -1.031 local terms energy: -115.152355 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.015 (S_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: 452 Temperature: 1.150000 Total energy: -338.105191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.105191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255826 (E_RNA) where: Base-Base interactions energy: -226.099 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.422 local terms energy: -111.735356 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.151 (S_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: 452 Temperature: 1.200000 Total energy: -333.479328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.479328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.777582 (E_RNA) where: Base-Base interactions energy: -217.824 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.117 local terms energy: -115.836701 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.298 (S_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: 452 Temperature: 1.250000 Total energy: -313.325094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.325094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.458538 (E_RNA) where: Base-Base interactions energy: -204.676 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.751 local terms energy: -108.031554 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.133 (S_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: 452 Temperature: 1.300000 Total energy: -311.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.369367 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -93.112 Base-Backbone interact. energy: -0.173 local terms energy: -113.343763 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.264 (S_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: -296.728808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.728808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.088818 (E_RNA) where: Base-Base interactions energy: -206.293 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.317 local terms energy: -90.479360 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.360 (S_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: 453 Temperature: 0.900000 Total energy: -401.770298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.770298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.826837 (E_RNA) where: Base-Base interactions energy: -267.596 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.314 local terms energy: -133.917270 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.057 (S_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: 453 Temperature: 0.950000 Total energy: -399.841370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.841370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906383 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -128.597 Base-Backbone interact. energy: 2.087 local terms energy: -136.125170 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.065 (S_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: 453 Temperature: 1.000000 Total energy: -390.402014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817044 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -126.398 Base-Backbone interact. energy: -0.561 local terms energy: -124.275784 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.415 (S_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: 453 Temperature: 1.050000 Total energy: -384.597427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762001 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.973 local terms energy: -112.674152 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.165 (S_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: 453 Temperature: 1.100000 Total energy: -351.990850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.990850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.158791 (E_RNA) where: Base-Base interactions energy: -238.557 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.272 local terms energy: -113.330009 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.168 (S_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: 453 Temperature: 1.150000 Total energy: -324.717393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.717393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.888438 (E_RNA) where: Base-Base interactions energy: -211.544 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.570 local terms energy: -112.774756 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.171 (S_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: 453 Temperature: 1.200000 Total energy: -319.655135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.866988 (E_RNA) where: Base-Base interactions energy: -209.947 where: short stacking energy: -89.484 Base-Backbone interact. energy: 0.161 local terms energy: -110.080713 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.212 (S_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: 453 Temperature: 1.250000 Total energy: -314.172091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.172091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265687 (E_RNA) where: Base-Base interactions energy: -213.119 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.208 local terms energy: -100.937865 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.094 (S_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: 453 Temperature: 1.300000 Total energy: -320.643253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.894802 (E_RNA) where: Base-Base interactions energy: -208.328 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.587 local terms energy: -111.980004 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.252 (S_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: -261.948729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.948729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.647573 (E_RNA) where: Base-Base interactions energy: -162.797 where: short stacking energy: -74.327 Base-Backbone interact. energy: 1.123 local terms energy: -100.973996 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.699 (S_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: 454 Temperature: 0.900000 Total energy: -410.465892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.465892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.465892 (E_RNA) where: Base-Base interactions energy: -278.257 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.211 local terms energy: -131.997704 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -400.430085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.430085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.568380 (E_RNA) where: Base-Base interactions energy: -267.367 where: short stacking energy: -128.878 Base-Backbone interact. energy: -0.045 local terms energy: -133.156479 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.138 (S_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: 454 Temperature: 1.000000 Total energy: -382.883999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.883999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533661 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -116.245 Base-Backbone interact. energy: 0.064 local terms energy: -127.697334 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.650 (S_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: 454 Temperature: 1.050000 Total energy: -382.423048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.519260 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.396 local terms energy: -116.191394 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.096 (S_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: 454 Temperature: 1.100000 Total energy: -344.507007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.546254 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.103 local terms energy: -120.535971 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.039 (S_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: 454 Temperature: 1.150000 Total energy: -321.169392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.169392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.359527 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -111.497 Base-Backbone interact. energy: -0.123 local terms energy: -100.129742 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.190 (S_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: 454 Temperature: 1.200000 Total energy: -341.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.421204 (E_RNA) where: Base-Base interactions energy: -239.793 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.651 local terms energy: -100.976925 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.318 (S_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: 454 Temperature: 1.250000 Total energy: -327.384516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.589850 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.083 local terms energy: -113.510694 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.205 (S_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: 454 Temperature: 1.300000 Total energy: -320.187124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.187124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.618620 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -98.770 Base-Backbone interact. energy: 1.402 local terms energy: -106.206001 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.431 (S_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: 454 Temperature: 1.350000 Total energy: -262.993749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.993749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566811 (E_RNA) where: Base-Base interactions energy: -170.807 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.116 local terms energy: -92.643087 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.573 (S_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: 455 Temperature: 0.900000 Total energy: -404.736058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.736058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.760609 (E_RNA) where: Base-Base interactions energy: -270.490 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.905 local terms energy: -133.366314 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.025 (S_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: 455 Temperature: 0.950000 Total energy: -401.072973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.072973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.210588 (E_RNA) where: Base-Base interactions energy: -268.266 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.126 local terms energy: -132.818359 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.138 (S_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: 455 Temperature: 1.000000 Total energy: -388.229149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.249199 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.533 local terms energy: -123.295263 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.020 (S_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: -380.757616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.757616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.861524 (E_RNA) where: Base-Base interactions energy: -265.765 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.265 local terms energy: -114.831067 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.104 (S_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: -357.881139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.881139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034992 (E_RNA) where: Base-Base interactions energy: -243.607 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.129 local terms energy: -114.299459 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.154 (S_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: 455 Temperature: 1.150000 Total energy: -359.284444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.284444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456932 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -121.918 Base-Backbone interact. energy: -1.779 local terms energy: -115.310604 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -329.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.441636 (E_RNA) where: Base-Base interactions energy: -210.100 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.828 local terms energy: -118.514105 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.239 (S_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: 455 Temperature: 1.250000 Total energy: -315.833540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.833540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.142869 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.812 local terms energy: -111.387046 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -297.402274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.402274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.565329 (E_RNA) where: Base-Base interactions energy: -195.147 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.240 local terms energy: -102.178253 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.163 (S_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: 455 Temperature: 1.350000 Total energy: -261.423494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.423494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.092132 (E_RNA) where: Base-Base interactions energy: -173.843 where: short stacking energy: -73.728 Base-Backbone interact. energy: 2.626 local terms energy: -91.875555 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 1.669 (S_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: -397.994522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124318 (E_RNA) where: Base-Base interactions energy: -269.077 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.991 local terms energy: -130.038484 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.130 (S_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: 456 Temperature: 0.950000 Total energy: -406.192270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.192270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.302695 (E_RNA) where: Base-Base interactions energy: -270.213 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.011 local terms energy: -136.078206 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -390.104054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.104054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.112180 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.960 local terms energy: -122.328938 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.008 (S_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: 456 Temperature: 1.050000 Total energy: -394.705096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.795898 (E_RNA) where: Base-Base interactions energy: -271.670 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.002 local terms energy: -123.123264 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.091 (S_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: -355.264353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.264353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.295560 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -115.226 Base-Backbone interact. energy: -1.175 local terms energy: -113.338534 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -383.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213186 (E_RNA) where: Base-Base interactions energy: -260.553 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.014 local terms energy: -122.646354 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -312.350535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.350535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.414312 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.260 local terms energy: -97.060677 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.064 (S_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: -321.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.325075 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.304 local terms energy: -106.901886 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -293.597989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.597989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.821250 (E_RNA) where: Base-Base interactions energy: -204.033 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.362 local terms energy: -89.426577 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.223 (S_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: -263.592167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.592167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.988288 (E_RNA) where: Base-Base interactions energy: -161.179 where: short stacking energy: -73.595 Base-Backbone interact. energy: -0.163 local terms energy: -102.646434 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.396 (S_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: 457 Temperature: 0.900000 Total energy: -392.911352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.911352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.956970 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.597 local terms energy: -131.177013 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.046 (S_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: 457 Temperature: 0.950000 Total energy: -410.315626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.315626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.454393 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.001 local terms energy: -130.915744 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.139 (S_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: 457 Temperature: 1.000000 Total energy: -390.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.938708 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -129.898 Base-Backbone interact. energy: -0.001 local terms energy: -120.931545 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.004 (S_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: -366.286656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293888 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -124.216 Base-Backbone interact. energy: 0.631 local terms energy: -113.382047 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.007 (S_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: 457 Temperature: 1.100000 Total energy: -385.441175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.441175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.630092 (E_RNA) where: Base-Base interactions energy: -261.195 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.091 local terms energy: -124.343277 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.189 (S_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: -371.037619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.037619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.273611 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.182 local terms energy: -109.221708 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.236 (S_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: 457 Temperature: 1.200000 Total energy: -353.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279190 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.149 local terms energy: -116.067219 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.010 (S_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: 457 Temperature: 1.250000 Total energy: -335.702425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.702425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.726658 (E_RNA) where: Base-Base interactions energy: -231.242 where: short stacking energy: -102.546 Base-Backbone interact. energy: -0.494 local terms energy: -103.990443 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.024 (S_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: 457 Temperature: 1.300000 Total energy: -329.465962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.465962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.649555 (E_RNA) where: Base-Base interactions energy: -214.250 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.177 local terms energy: -115.222418 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.184 (S_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: -273.232840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.232840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991124 (E_RNA) where: Base-Base interactions energy: -184.128 where: short stacking energy: -88.027 Base-Backbone interact. energy: -1.202 local terms energy: -91.661460 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -408.015505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.031065 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -125.527 Base-Backbone interact. energy: -2.361 local terms energy: -138.303910 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.016 (S_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: -385.577948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.577948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.709634 (E_RNA) where: Base-Base interactions energy: -268.449 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.159 local terms energy: -116.101971 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.132 (S_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: 458 Temperature: 1.000000 Total energy: -381.106372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.106372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.228367 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.044 local terms energy: -121.032227 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.122 (S_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: 458 Temperature: 1.050000 Total energy: -362.743748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.743748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.761371 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.008 local terms energy: -117.484665 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.018 (S_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: -371.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.780391 (E_RNA) where: Base-Base interactions energy: -261.274 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.780 local terms energy: -109.726667 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.031 (S_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: 458 Temperature: 1.150000 Total energy: -329.806461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932737 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -99.563 Base-Backbone interact. energy: -1.188 local terms energy: -113.825204 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.126 (S_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: 458 Temperature: 1.200000 Total energy: -324.926060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.926060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053335 (E_RNA) where: Base-Base interactions energy: -221.794 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.938 local terms energy: -102.321312 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.127 (S_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: 458 Temperature: 1.250000 Total energy: -301.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.457612 (E_RNA) where: Base-Base interactions energy: -206.338 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.125 local terms energy: -94.993938 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.406 (S_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: -285.395062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526940 (E_RNA) where: Base-Base interactions energy: -184.744 where: short stacking energy: -80.353 Base-Backbone interact. energy: -1.999 local terms energy: -98.783448 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.132 (S_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: 458 Temperature: 1.350000 Total energy: -288.589306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.589306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.928993 (E_RNA) where: Base-Base interactions energy: -200.739 where: short stacking energy: -85.546 Base-Backbone interact. energy: 1.223 local terms energy: -89.413093 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.340 (S_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: 459 Temperature: 0.900000 Total energy: -416.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.542880 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -128.662 Base-Backbone interact. energy: -1.623 local terms energy: -136.438780 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -395.309268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.309268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.371585 (E_RNA) where: Base-Base interactions energy: -265.736 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.009 local terms energy: -129.626482 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.062 (S_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: 459 Temperature: 1.000000 Total energy: -387.611340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.635680 (E_RNA) where: Base-Base interactions energy: -275.563 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.314 local terms energy: -111.758981 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.024 (S_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: 459 Temperature: 1.050000 Total energy: -381.135136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.135136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.186287 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -123.995 Base-Backbone interact. energy: 0.689 local terms energy: -126.364769 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.051 (S_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: 459 Temperature: 1.100000 Total energy: -378.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.979949 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -129.283 Base-Backbone interact. energy: -1.815 local terms energy: -122.391765 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.076 (S_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: 459 Temperature: 1.150000 Total energy: -341.163313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.163313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628400 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -109.419 Base-Backbone interact. energy: 0.725 local terms energy: -112.212461 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.465 (S_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: 459 Temperature: 1.200000 Total energy: -321.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016316 (E_RNA) where: Base-Base interactions energy: -211.839 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.623 local terms energy: -109.554876 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.089 (S_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: -321.434889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.434889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.705528 (E_RNA) where: Base-Base interactions energy: -217.985 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.223 local terms energy: -103.496915 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.271 (S_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: 459 Temperature: 1.300000 Total energy: -296.268506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.619885 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -94.219 Base-Backbone interact. energy: 0.950 local terms energy: -102.943223 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.351 (S_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: 459 Temperature: 1.350000 Total energy: -305.369194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.595537 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.669 local terms energy: -100.137031 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -412.536476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.536476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.623060 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.816 local terms energy: -135.284087 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -386.911319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.171301 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -132.188 Base-Backbone interact. energy: 0.588 local terms energy: -118.411994 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.586976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697026 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.019 local terms energy: -122.521498 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -379.314954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.446627 (E_RNA) where: Base-Base interactions energy: -258.490 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.154 local terms energy: -120.802390 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.132 (S_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: 460 Temperature: 1.100000 Total energy: -350.623985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.623985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.693483 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.845 local terms energy: -117.067750 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.069 (S_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: 460 Temperature: 1.150000 Total energy: -336.256545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.256545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.700505 (E_RNA) where: Base-Base interactions energy: -228.025 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.450 local terms energy: -108.226221 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.444 (S_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: 460 Temperature: 1.200000 Total energy: -321.428354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.428354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.471146 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.303 local terms energy: -103.239395 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.043 (S_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: -311.393788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.393788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.559573 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.370 local terms energy: -109.149499 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.166 (S_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: -322.396763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.396763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559696 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -98.075 Base-Backbone interact. energy: -0.713 local terms energy: -105.593002 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.163 (S_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: 460 Temperature: 1.350000 Total energy: -256.107588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.107588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.366497 (E_RNA) where: Base-Base interactions energy: -171.151 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.701 local terms energy: -84.514428 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.259 (S_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: 461 Temperature: 0.900000 Total energy: -414.586402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.586402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716482 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -130.050 Base-Backbone interact. energy: -0.099 local terms energy: -131.612923 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -394.177527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.177527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794948 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -130.259 Base-Backbone interact. energy: -0.002 local terms energy: -127.061325 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.617 (S_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: 461 Temperature: 1.000000 Total energy: -401.268384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.268384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.415097 (E_RNA) where: Base-Base interactions energy: -275.893 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.705 local terms energy: -124.817466 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.147 (S_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: 461 Temperature: 1.050000 Total energy: -358.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.987974 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.627 local terms energy: -120.582799 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.002 (S_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: 461 Temperature: 1.100000 Total energy: -352.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.232757 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.901 local terms energy: -108.586789 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.622 (S_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: 461 Temperature: 1.150000 Total energy: -359.890951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.890951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.944461 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -111.247 Base-Backbone interact. energy: -0.075 local terms energy: -121.042027 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.054 (S_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: 461 Temperature: 1.200000 Total energy: -341.694559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.808478 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.346 local terms energy: -114.283132 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.114 (S_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: -317.512712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.512712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.874562 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.014 local terms energy: -102.343339 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.362 (S_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: -302.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.616065 (E_RNA) where: Base-Base interactions energy: -207.923 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.418 local terms energy: -95.274288 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -277.933442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.933442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.341024 (E_RNA) where: Base-Base interactions energy: -178.502 where: short stacking energy: -80.241 Base-Backbone interact. energy: -0.258 local terms energy: -99.581131 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -410.904377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.904377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.038378 (E_RNA) where: Base-Base interactions energy: -275.521 where: short stacking energy: -132.751 Base-Backbone interact. energy: -1.116 local terms energy: -134.401119 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.134 (S_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: 462 Temperature: 0.950000 Total energy: -399.738332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.738332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785323 (E_RNA) where: Base-Base interactions energy: -267.693 where: short stacking energy: -119.087 Base-Backbone interact. energy: -0.692 local terms energy: -131.400488 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.047 (S_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: 462 Temperature: 1.000000 Total energy: -396.151498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.151498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.347214 (E_RNA) where: Base-Base interactions energy: -269.746 where: short stacking energy: -122.047 Base-Backbone interact. energy: -1.157 local terms energy: -125.444676 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.196 (S_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: 462 Temperature: 1.050000 Total energy: -363.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.061895 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.021 local terms energy: -115.371411 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -358.087952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.274067 (E_RNA) where: Base-Base interactions energy: -231.203 where: short stacking energy: -103.918 Base-Backbone interact. energy: 0.161 local terms energy: -127.232206 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.186 (S_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: 462 Temperature: 1.150000 Total energy: -360.398481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.589847 (E_RNA) where: Base-Base interactions energy: -247.000 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.689 local terms energy: -112.900708 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.191 (S_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: -329.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.202296 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -94.874 Base-Backbone interact. energy: 1.066 local terms energy: -104.535057 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -314.784918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.784918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.966346 (E_RNA) where: Base-Base interactions energy: -209.797 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.118 local terms energy: -105.052239 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.181 (S_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: 462 Temperature: 1.300000 Total energy: -312.274473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.274473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.446376 (E_RNA) where: Base-Base interactions energy: -225.452 where: short stacking energy: -107.303 Base-Backbone interact. energy: 0.533 local terms energy: -87.527414 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -306.295544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.295544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.370299 (E_RNA) where: Base-Base interactions energy: -184.842 where: short stacking energy: -86.175 Base-Backbone interact. energy: -0.687 local terms energy: -120.842105 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -410.420316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.420316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.420316 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.624 local terms energy: -142.393150 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -388.890108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.890108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.080466 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.372 local terms energy: -132.186388 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.190 (S_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: 463 Temperature: 1.000000 Total energy: -389.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.289105 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -130.457 Base-Backbone interact. energy: -0.126 local terms energy: -125.301346 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -365.047273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.192315 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -124.556 Base-Backbone interact. energy: -0.001 local terms energy: -120.711967 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.145 (S_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: 463 Temperature: 1.100000 Total energy: -379.908750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.908750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.972847 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -127.953 Base-Backbone interact. energy: -0.304 local terms energy: -123.844774 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -319.999232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.999232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121883 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.692 local terms energy: -106.592268 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.123 (S_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: 463 Temperature: 1.200000 Total energy: -313.968683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.093729 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.145 local terms energy: -107.448538 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.125 (S_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: 463 Temperature: 1.250000 Total energy: -310.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.701730 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.421 local terms energy: -101.473716 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.287 (S_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: 463 Temperature: 1.300000 Total energy: -297.740259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.740259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261901 (E_RNA) where: Base-Base interactions energy: -184.248 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.055 local terms energy: -113.959125 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -303.028616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.028616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.133252 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -90.543 Base-Backbone interact. energy: -1.071 local terms energy: -102.082152 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -404.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.872542 (E_RNA) where: Base-Base interactions energy: -268.648 where: short stacking energy: -122.618 Base-Backbone interact. energy: -0.783 local terms energy: -135.441233 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -388.053665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.266697 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.354 local terms energy: -117.860384 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.213 (S_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: 464 Temperature: 1.000000 Total energy: -403.073550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.073550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.107898 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.741 local terms energy: -127.849199 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.034 (S_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: 464 Temperature: 1.050000 Total energy: -357.816881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.818783 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.633 local terms energy: -111.969645 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.002 (S_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: 464 Temperature: 1.100000 Total energy: -372.567098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.567098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804845 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.713 local terms energy: -125.933559 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.238 (S_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: 464 Temperature: 1.150000 Total energy: -340.328841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.328841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.638251 (E_RNA) where: Base-Base interactions energy: -226.129 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.959 local terms energy: -113.550382 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.309 (S_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: 464 Temperature: 1.200000 Total energy: -312.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062644 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -102.133 Base-Backbone interact. energy: -0.084 local terms energy: -100.108105 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -309.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.875177 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.030 local terms energy: -103.903712 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.038 (S_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: 464 Temperature: 1.300000 Total energy: -302.019208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104268 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.061 local terms energy: -103.814262 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.085 (S_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: 464 Temperature: 1.350000 Total energy: -294.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469927 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.361 local terms energy: -99.069751 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -408.338839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.338839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.439703 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -126.278 Base-Backbone interact. energy: -0.148 local terms energy: -133.079161 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.101 (S_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: 465 Temperature: 0.950000 Total energy: -405.500842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.526881 (E_RNA) where: Base-Base interactions energy: -270.057 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.367 local terms energy: -135.103164 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.026 (S_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: 465 Temperature: 1.000000 Total energy: -382.720807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.720807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.783360 (E_RNA) where: Base-Base interactions energy: -257.067 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.853 local terms energy: -124.863708 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.063 (S_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: 465 Temperature: 1.050000 Total energy: -394.628197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.628197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655434 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.019 local terms energy: -134.320685 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -361.981600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.981600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.255508 (E_RNA) where: Base-Base interactions energy: -247.843 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.065 local terms energy: -114.347954 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 0.274 (S_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: 465 Temperature: 1.150000 Total energy: -327.486724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.486724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553517 (E_RNA) where: Base-Base interactions energy: -210.135 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.099 local terms energy: -117.319042 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.067 (S_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: 465 Temperature: 1.200000 Total energy: -340.254058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.521145 (E_RNA) where: Base-Base interactions energy: -228.657 where: short stacking energy: -111.445 Base-Backbone interact. energy: -1.271 local terms energy: -110.593184 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -314.973972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.240286 (E_RNA) where: Base-Base interactions energy: -212.103 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.488 local terms energy: -102.648872 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.266 (S_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: 465 Temperature: 1.300000 Total energy: -342.361680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.361680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.457007 (E_RNA) where: Base-Base interactions energy: -226.700 where: short stacking energy: -102.721 Base-Backbone interact. energy: -2.409 local terms energy: -113.347727 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.095 (S_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: 465 Temperature: 1.350000 Total energy: -295.036426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.036426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.483414 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.037 local terms energy: -105.853410 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.447 (S_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: 466 Temperature: 0.900000 Total energy: -412.102492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.135850 (E_RNA) where: Base-Base interactions energy: -276.485 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.065 local terms energy: -135.586385 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -406.513039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.513039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672131 (E_RNA) where: Base-Base interactions energy: -271.971 where: short stacking energy: -130.149 Base-Backbone interact. energy: -2.039 local terms energy: -132.661872 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -389.528138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.528138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710676 (E_RNA) where: Base-Base interactions energy: -263.525 where: short stacking energy: -128.327 Base-Backbone interact. energy: -0.087 local terms energy: -126.099027 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.183 (S_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: 466 Temperature: 1.050000 Total energy: -355.870419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946982 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -115.591 Base-Backbone interact. energy: 0.179 local terms energy: -114.503828 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -361.714982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.760224 (E_RNA) where: Base-Base interactions energy: -242.913 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.232 local terms energy: -118.614721 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -346.409829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.409829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557381 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.158 local terms energy: -112.974809 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.148 (S_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: -340.655444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.702825 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -105.546 Base-Backbone interact. energy: 4.322 local terms energy: -97.837453 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -302.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123591 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.062 local terms energy: -101.990850 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.042 (S_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: 466 Temperature: 1.300000 Total energy: -298.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.114475 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.331 local terms energy: -94.744736 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.161 (S_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: 466 Temperature: 1.350000 Total energy: -291.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555638 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.274 local terms energy: -104.840353 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.384 (S_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: 467 Temperature: 0.900000 Total energy: -409.513679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.513679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.751549 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -131.217 Base-Backbone interact. energy: -0.213 local terms energy: -133.836435 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.238 (S_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: 467 Temperature: 0.950000 Total energy: -391.724301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.768891 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.450 local terms energy: -123.653760 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -388.069473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.069473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.422221 (E_RNA) where: Base-Base interactions energy: -254.291 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.633 local terms energy: -133.498270 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.353 (S_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: -356.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.071665 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.075 local terms energy: -121.353017 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.232 (S_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: 467 Temperature: 1.100000 Total energy: -360.420579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.420579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.472174 (E_RNA) where: Base-Base interactions energy: -244.581 where: short stacking energy: -114.724 Base-Backbone interact. energy: -1.552 local terms energy: -114.339504 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.052 (S_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: 467 Temperature: 1.150000 Total energy: -337.206387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.206387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.484973 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.430 local terms energy: -113.033814 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.279 (S_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: 467 Temperature: 1.200000 Total energy: -321.637856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.637856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.855033 (E_RNA) where: Base-Base interactions energy: -213.950 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.328 local terms energy: -107.577002 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -330.936275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.936275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.162697 (E_RNA) where: Base-Base interactions energy: -213.424 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.820 local terms energy: -116.918698 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.226 (S_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: 467 Temperature: 1.300000 Total energy: -306.372173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.372173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.586955 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.057 local terms energy: -100.697099 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -289.062493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.508138 (E_RNA) where: Base-Base interactions energy: -194.996 where: short stacking energy: -101.268 Base-Backbone interact. energy: 0.131 local terms energy: -94.643601 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -410.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.169447 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.140 local terms energy: -143.607307 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.062 (S_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: 468 Temperature: 0.950000 Total energy: -409.558447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.558447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.667118 (E_RNA) where: Base-Base interactions energy: -276.038 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.296 local terms energy: -133.332825 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.109 (S_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: -371.935294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.935294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.017230 (E_RNA) where: Base-Base interactions energy: -254.613 where: short stacking energy: -117.491 Base-Backbone interact. energy: -1.062 local terms energy: -116.342438 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.082 (S_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: 468 Temperature: 1.050000 Total energy: -395.748550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011123 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.253 local terms energy: -131.314631 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -348.690261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.751895 (E_RNA) where: Base-Base interactions energy: -228.005 where: short stacking energy: -109.144 Base-Backbone interact. energy: 0.693 local terms energy: -121.439218 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.062 (S_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: 468 Temperature: 1.150000 Total energy: -338.775867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.775867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.947029 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -120.087 Base-Backbone interact. energy: 0.591 local terms energy: -103.734569 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -335.793292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015950 (E_RNA) where: Base-Base interactions energy: -227.249 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.016 local terms energy: -108.751373 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -317.240626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.361781 (E_RNA) where: Base-Base interactions energy: -207.523 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.032 local terms energy: -109.806687 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.121 (S_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: 468 Temperature: 1.300000 Total energy: -303.522404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.522404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.858698 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.804 local terms energy: -101.150521 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -288.923686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.233971 (E_RNA) where: Base-Base interactions energy: -198.700 where: short stacking energy: -85.648 Base-Backbone interact. energy: 2.411 local terms energy: -92.945214 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.310 (S_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: 469 Temperature: 0.900000 Total energy: -413.827661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.827661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.894583 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.451 local terms energy: -140.975354 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.067 (S_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: 469 Temperature: 0.950000 Total energy: -409.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.861663 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -137.680 Base-Backbone interact. energy: -0.327 local terms energy: -136.486016 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.251 (S_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: -382.581648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.581648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.682345 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -116.686 Base-Backbone interact. energy: -0.977 local terms energy: -120.337257 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -380.389506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.389506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.498299 (E_RNA) where: Base-Base interactions energy: -258.925 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.873 local terms energy: -120.700421 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.109 (S_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: 469 Temperature: 1.100000 Total energy: -363.104318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.104318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244676 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -114.161 Base-Backbone interact. energy: -0.241 local terms energy: -116.568379 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -340.249802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.249802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.968206 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -103.499 Base-Backbone interact. energy: -1.047 local terms energy: -107.025060 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.718 (S_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: 469 Temperature: 1.200000 Total energy: -328.138861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.138861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.157861 (E_RNA) where: Base-Base interactions energy: -225.919 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.363 local terms energy: -101.875417 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -332.576913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.576913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.525113 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.207 local terms energy: -109.733026 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.948 (S_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: 469 Temperature: 1.300000 Total energy: -297.054581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.152610 (E_RNA) where: Base-Base interactions energy: -203.130 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.152 local terms energy: -93.870724 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -300.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386661 (E_RNA) where: Base-Base interactions energy: -197.351 where: short stacking energy: -81.875 Base-Backbone interact. energy: -0.646 local terms energy: -103.389700 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.632 (S_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: 470 Temperature: 0.900000 Total energy: -405.615795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.615795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.788610 (E_RNA) where: Base-Base interactions energy: -271.470 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.502 local terms energy: -133.816095 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.173 (S_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: 470 Temperature: 0.950000 Total energy: -407.594262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.594262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.647023 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.680 local terms energy: -130.902522 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.053 (S_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: 470 Temperature: 1.000000 Total energy: -371.060728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.071451 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -119.578 Base-Backbone interact. energy: -2.183 local terms energy: -122.313590 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.011 (S_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: 470 Temperature: 1.050000 Total energy: -398.559954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.559954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.695203 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.004 local terms energy: -125.723996 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.135 (S_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: 470 Temperature: 1.100000 Total energy: -379.437863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.502178 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.171 local terms energy: -123.285864 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -335.316174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.316174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537770 (E_RNA) where: Base-Base interactions energy: -222.692 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.660 local terms energy: -112.185923 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.222 (S_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: 470 Temperature: 1.200000 Total energy: -332.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.393304 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -107.378 Base-Backbone interact. energy: -0.155 local terms energy: -117.534310 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.736 (S_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: 470 Temperature: 1.250000 Total energy: -305.999300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.999300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.999300 (E_RNA) where: Base-Base interactions energy: -214.208 where: short stacking energy: -93.076 Base-Backbone interact. energy: 1.862 local terms energy: -93.653031 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -24.448 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -309.071561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354909 (E_RNA) where: Base-Base interactions energy: -204.835 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.238 local terms energy: -104.281229 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.283 (S_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: 470 Temperature: 1.350000 Total energy: -289.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600839 (E_RNA) where: Base-Base interactions energy: -192.521 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.093 local terms energy: -96.986976 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.376 (S_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: 471 Temperature: 0.900000 Total energy: -404.086660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.086660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.086660 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.013 local terms energy: -122.501172 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -397.232918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.232918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441567 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.199 local terms energy: -127.455661 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.209 (S_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: 471 Temperature: 1.000000 Total energy: -371.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.099355 (E_RNA) where: Base-Base interactions energy: -255.035 where: short stacking energy: -120.088 Base-Backbone interact. energy: -1.247 local terms energy: -114.817346 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.030 (S_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: 471 Temperature: 1.050000 Total energy: -383.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.804200 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -125.745 Base-Backbone interact. energy: -1.429 local terms energy: -122.689714 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -374.566868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.566868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.676883 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.110 local terms energy: -115.391296 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.110 (S_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: 471 Temperature: 1.150000 Total energy: -324.565589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.565589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.626110 (E_RNA) where: Base-Base interactions energy: -217.995 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.586 local terms energy: -106.044857 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -339.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.092124 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -101.002 Base-Backbone interact. energy: 0.318 local terms energy: -109.588457 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -305.169978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369127 (E_RNA) where: Base-Base interactions energy: -207.399 where: short stacking energy: -100.294 Base-Backbone interact. energy: -0.931 local terms energy: -97.039295 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -291.971794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.165132 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.126 local terms energy: -97.714523 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -299.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.569873 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -87.680 Base-Backbone interact. energy: -1.419 local terms energy: -106.926403 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -407.974949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.137067 (E_RNA) where: Base-Base interactions energy: -271.200 where: short stacking energy: -130.369 Base-Backbone interact. energy: -1.102 local terms energy: -135.834957 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.162 (S_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: 472 Temperature: 0.950000 Total energy: -395.028787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.028787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.132210 (E_RNA) where: Base-Base interactions energy: -274.339 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.765 local terms energy: -120.028445 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -396.681909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962203 (E_RNA) where: Base-Base interactions energy: -262.487 where: short stacking energy: -130.932 Base-Backbone interact. energy: 1.378 local terms energy: -135.853711 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -382.447752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.447752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.890445 (E_RNA) where: Base-Base interactions energy: -256.770 where: short stacking energy: -119.577 Base-Backbone interact. energy: -1.338 local terms energy: -124.782226 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -379.688918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.688918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.874395 (E_RNA) where: Base-Base interactions energy: -250.887 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.016 local terms energy: -128.971567 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.185 (S_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: 472 Temperature: 1.150000 Total energy: -341.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144685 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.077 local terms energy: -117.189972 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -332.571610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.571610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.787449 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.309 local terms energy: -111.879066 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -324.920592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.115850 (E_RNA) where: Base-Base interactions energy: -215.957 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.589 local terms energy: -108.570454 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.195 (S_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: 472 Temperature: 1.300000 Total energy: -307.896866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.169430 (E_RNA) where: Base-Base interactions energy: -205.005 where: short stacking energy: -85.807 Base-Backbone interact. energy: -1.646 local terms energy: -101.517949 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.273 (S_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: 472 Temperature: 1.350000 Total energy: -281.000583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309935 (E_RNA) where: Base-Base interactions energy: -189.954 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.427 local terms energy: -90.929291 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -410.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.066216 (E_RNA) where: Base-Base interactions energy: -276.667 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.280 local terms energy: -134.119147 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -400.274852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.274852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.310893 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.089 local terms energy: -133.290382 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -387.737289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.737289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055419 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -125.300 Base-Backbone interact. energy: -1.170 local terms energy: -124.701047 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -358.517293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.663843 (E_RNA) where: Base-Base interactions energy: -241.588 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.033 local terms energy: -117.042825 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.147 (S_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: 473 Temperature: 1.100000 Total energy: -371.389357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.389357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.463370 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -114.227 Base-Backbone interact. energy: -1.005 local terms energy: -124.458049 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 1.074 (S_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: 473 Temperature: 1.150000 Total energy: -341.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.830791 (E_RNA) where: Base-Base interactions energy: -224.133 where: short stacking energy: -104.626 Base-Backbone interact. energy: -0.068 local terms energy: -117.629981 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.070 (S_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: 473 Temperature: 1.200000 Total energy: -324.729161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.729161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.787207 (E_RNA) where: Base-Base interactions energy: -212.885 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.812 local terms energy: -111.089802 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.058 (S_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: 473 Temperature: 1.250000 Total energy: -305.475320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.475320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.720954 (E_RNA) where: Base-Base interactions energy: -199.578 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.143 local terms energy: -106.000136 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.246 (S_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: 473 Temperature: 1.300000 Total energy: -298.118660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.213987 (E_RNA) where: Base-Base interactions energy: -197.857 where: short stacking energy: -101.505 Base-Backbone interact. energy: -1.818 local terms energy: -98.539013 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.095 (S_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: 473 Temperature: 1.350000 Total energy: -268.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.881781 (E_RNA) where: Base-Base interactions energy: -173.887 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.320 local terms energy: -94.674662 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.396 (S_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: 474 Temperature: 0.900000 Total energy: -415.811927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.811927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.854400 (E_RNA) where: Base-Base interactions energy: -280.631 where: short stacking energy: -138.540 Base-Backbone interact. energy: -0.173 local terms energy: -135.050150 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.042 (S_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: 474 Temperature: 0.950000 Total energy: -402.930444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.930444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.956886 (E_RNA) where: Base-Base interactions energy: -269.109 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.081 local terms energy: -133.766651 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -390.994946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.994946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.132653 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -122.614 Base-Backbone interact. energy: -0.327 local terms energy: -130.528479 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.138 (S_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: 474 Temperature: 1.050000 Total energy: -400.163447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.186743 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.942 local terms energy: -129.755381 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -379.846029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.433450 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -123.258 Base-Backbone interact. energy: -1.306 local terms energy: -130.651354 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.587 (S_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: 474 Temperature: 1.150000 Total energy: -355.179918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.710329 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -108.046 Base-Backbone interact. energy: -1.337 local terms energy: -112.726106 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.530 (S_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: 474 Temperature: 1.200000 Total energy: -328.078434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.078434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.744440 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.667 local terms energy: -119.162163 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -322.125785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.189291 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.033 local terms energy: -109.880790 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -312.878139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.878139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.316982 (E_RNA) where: Base-Base interactions energy: -202.183 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.634 local terms energy: -110.499667 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.439 (S_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: 474 Temperature: 1.350000 Total energy: -286.307667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.307667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.795353 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.062 local terms energy: -96.334903 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -404.285609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.388423 (E_RNA) where: Base-Base interactions energy: -269.832 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.545 local terms energy: -134.012112 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -398.487807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725413 (E_RNA) where: Base-Base interactions energy: -272.631 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.275 local terms energy: -125.819802 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.238 (S_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: 475 Temperature: 1.000000 Total energy: -405.708401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.708401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.971559 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -130.914 Base-Backbone interact. energy: -1.209 local terms energy: -136.308542 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.263 (S_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: 475 Temperature: 1.050000 Total energy: -392.716432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.793722 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -132.663 Base-Backbone interact. energy: -0.007 local terms energy: -128.682439 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.077 (S_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: -361.719496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.719496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.307487 (E_RNA) where: Base-Base interactions energy: -240.346 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.007 local terms energy: -121.954723 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.588 (S_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: 475 Temperature: 1.150000 Total energy: -348.649991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.649991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760908 (E_RNA) where: Base-Base interactions energy: -229.504 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.304 local terms energy: -118.953292 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.111 (S_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: -343.156007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.217946 (E_RNA) where: Base-Base interactions energy: -232.976 where: short stacking energy: -110.704 Base-Backbone interact. energy: -0.473 local terms energy: -109.768447 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -318.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.772740 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.274 local terms energy: -101.653568 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -301.563536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.563536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.160746 (E_RNA) where: Base-Base interactions energy: -188.467 where: short stacking energy: -89.026 Base-Backbone interact. energy: 0.035 local terms energy: -113.728676 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.597 (S_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: 475 Temperature: 1.350000 Total energy: -275.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.241540 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.290 local terms energy: -95.296683 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -410.864941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.864941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.009018 (E_RNA) where: Base-Base interactions energy: -278.182 where: short stacking energy: -140.339 Base-Backbone interact. energy: -0.004 local terms energy: -132.823212 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.144 (S_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: 476 Temperature: 0.950000 Total energy: -399.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.978937 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.524 local terms energy: -135.615795 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.057 (S_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: 476 Temperature: 1.000000 Total energy: -371.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922940 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.791 local terms energy: -125.213001 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.041 (S_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: 476 Temperature: 1.050000 Total energy: -379.028860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407964 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.001 local terms energy: -125.439815 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.379 (S_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: 476 Temperature: 1.100000 Total energy: -352.232865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359383 (E_RNA) where: Base-Base interactions energy: -239.472 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.605 local terms energy: -112.282263 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.127 (S_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: -323.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.375410 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.337 local terms energy: -112.106009 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.346 (S_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: 476 Temperature: 1.200000 Total energy: -354.394402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632223 (E_RNA) where: Base-Base interactions energy: -238.008 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.309 local terms energy: -116.315336 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.238 (S_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: 476 Temperature: 1.250000 Total energy: -319.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556374 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -93.015 Base-Backbone interact. energy: -0.145 local terms energy: -106.985760 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -307.661878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.799504 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.443 local terms energy: -97.766604 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.138 (S_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: 476 Temperature: 1.350000 Total energy: -293.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.525926 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.297 local terms energy: -91.628804 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -411.280860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.280860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.336151 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.424 local terms energy: -137.950332 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.055 (S_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: 477 Temperature: 0.950000 Total energy: -397.866988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.866988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.886901 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.072 local terms energy: -124.955144 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -394.995635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.195571 (E_RNA) where: Base-Base interactions energy: -260.791 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.042 local terms energy: -134.362815 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.200 (S_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: 477 Temperature: 1.050000 Total energy: -361.599430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.940438 (E_RNA) where: Base-Base interactions energy: -244.132 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.907 local terms energy: -116.902077 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.341 (S_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: 477 Temperature: 1.100000 Total energy: -379.364213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.364213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.647322 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.899 local terms energy: -119.391338 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -361.053223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.053223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.119763 (E_RNA) where: Base-Base interactions energy: -242.794 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.574 local terms energy: -117.751733 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.067 (S_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: 477 Temperature: 1.200000 Total energy: -312.955004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.112215 (E_RNA) where: Base-Base interactions energy: -200.356 where: short stacking energy: -96.834 Base-Backbone interact. energy: -0.223 local terms energy: -112.532792 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -306.041978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.041978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.148176 (E_RNA) where: Base-Base interactions energy: -212.929 where: short stacking energy: -95.135 Base-Backbone interact. energy: -0.028 local terms energy: -93.190659 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.106 (S_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: 477 Temperature: 1.300000 Total energy: -294.359901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.566450 (E_RNA) where: Base-Base interactions energy: -192.355 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.243 local terms energy: -101.968725 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.207 (S_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: 477 Temperature: 1.350000 Total energy: -319.208026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.208026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.413723 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.577 local terms energy: -94.609851 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -402.904192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.904192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.070203 (E_RNA) where: Base-Base interactions energy: -264.258 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.053 local terms energy: -137.759503 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.166 (S_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: 478 Temperature: 0.950000 Total energy: -392.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185388 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.032 local terms energy: -121.718311 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -387.333149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.333149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351104 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.345 local terms energy: -124.177726 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.018 (S_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: 478 Temperature: 1.050000 Total energy: -375.859358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.859358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871482 (E_RNA) where: Base-Base interactions energy: -260.303 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.635 local terms energy: -114.933800 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.012 (S_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: -381.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.694397 (E_RNA) where: Base-Base interactions energy: -250.356 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.392 local terms energy: -130.946408 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -337.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.852800 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -104.400 Base-Backbone interact. energy: 0.875 local terms energy: -105.295325 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.040 (S_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: 478 Temperature: 1.200000 Total energy: -357.182969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.182969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187810 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.254 local terms energy: -102.216402 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.005 (S_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: -344.960190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.038764 (E_RNA) where: Base-Base interactions energy: -236.301 where: short stacking energy: -111.681 Base-Backbone interact. energy: -1.545 local terms energy: -107.193264 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.079 (S_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: 478 Temperature: 1.300000 Total energy: -310.897095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.897095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.906507 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -92.997 Base-Backbone interact. energy: 1.172 local terms energy: -106.558647 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -306.737169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.737169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.899235 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.096 local terms energy: -96.285312 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -416.561019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.561019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.595135 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.961 local terms energy: -135.564240 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.034 (S_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: -395.392650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.392650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580112 (E_RNA) where: Base-Base interactions energy: -268.183 where: short stacking energy: -123.575 Base-Backbone interact. energy: -0.056 local terms energy: -127.341078 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.187 (S_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: 479 Temperature: 1.000000 Total energy: -398.881291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.881291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.918621 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.632 local terms energy: -134.596307 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.037 (S_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: 479 Temperature: 1.050000 Total energy: -387.281826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352479 (E_RNA) where: Base-Base interactions energy: -269.050 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.820 local terms energy: -117.482761 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.071 (S_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: 479 Temperature: 1.100000 Total energy: -378.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.561812 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.026 local terms energy: -122.853443 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.114 (S_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: 479 Temperature: 1.150000 Total energy: -372.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.444639 (E_RNA) where: Base-Base interactions energy: -250.931 where: short stacking energy: -124.804 Base-Backbone interact. energy: -1.460 local terms energy: -120.053447 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.008 (S_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: 479 Temperature: 1.200000 Total energy: -330.449566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.449566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.303727 (E_RNA) where: Base-Base interactions energy: -225.144 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.353 local terms energy: -105.807300 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.854 (S_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: 479 Temperature: 1.250000 Total energy: -334.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931048 (E_RNA) where: Base-Base interactions energy: -228.630 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.051 local terms energy: -106.249403 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.321 (S_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: 479 Temperature: 1.300000 Total energy: -292.248560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.248560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464325 (E_RNA) where: Base-Base interactions energy: -201.260 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.481 local terms energy: -90.723799 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -288.860747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.860747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.888094 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.341 local terms energy: -82.685328 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.027 (S_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: 480 Temperature: 0.900000 Total energy: -398.778596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761707 (E_RNA) where: Base-Base interactions energy: -268.163 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.458 local terms energy: -131.140753 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -403.199148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.295258 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.232 local terms energy: -129.471565 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -398.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.149045 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.612 local terms energy: -130.010303 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.027 (S_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: 480 Temperature: 1.050000 Total energy: -390.136018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206458 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -121.401 Base-Backbone interact. energy: 1.000 local terms energy: -124.038927 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -390.577939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.577939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632456 (E_RNA) where: Base-Base interactions energy: -259.758 where: short stacking energy: -124.179 Base-Backbone interact. energy: -0.005 local terms energy: -130.869492 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -365.761415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.761415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.162208 (E_RNA) where: Base-Base interactions energy: -254.281 where: short stacking energy: -115.545 Base-Backbone interact. energy: -1.239 local terms energy: -110.642168 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.401 (S_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: -333.323578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.323578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.823281 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -112.239 Base-Backbone interact. energy: 0.053 local terms energy: -109.870884 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -303.303198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.303198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.486034 (E_RNA) where: Base-Base interactions energy: -190.134 where: short stacking energy: -85.921 Base-Backbone interact. energy: -0.089 local terms energy: -113.263130 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.183 (S_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: -308.762088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.762088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.454597 (E_RNA) where: Base-Base interactions energy: -198.352 where: short stacking energy: -92.334 Base-Backbone interact. energy: -1.148 local terms energy: -109.954989 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.693 (S_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: 480 Temperature: 1.350000 Total energy: -311.120134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.287136 (E_RNA) where: Base-Base interactions energy: -200.235 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.241 local terms energy: -110.811731 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -382.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.899209 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.741 local terms energy: -132.062894 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -388.116013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.213900 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.386 local terms energy: -120.822044 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.098 (S_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: 481 Temperature: 1.000000 Total energy: -393.727218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.727218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765832 (E_RNA) where: Base-Base interactions energy: -260.518 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.553 local terms energy: -132.695459 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.039 (S_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: 481 Temperature: 1.050000 Total energy: -392.875450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.875450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.875450 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -127.853 Base-Backbone interact. energy: 0.087 local terms energy: -123.243806 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.401 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: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -380.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381260 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -125.132 Base-Backbone interact. energy: -2.039 local terms energy: -122.292034 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.212 (S_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: 481 Temperature: 1.150000 Total energy: -345.370186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.370186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757608 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -101.919 Base-Backbone interact. energy: -1.112 local terms energy: -114.410438 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.387 (S_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: -332.055748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.055748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.136063 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -104.174 Base-Backbone interact. energy: 0.753 local terms energy: -109.722467 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.080 (S_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: -292.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.416359 (E_RNA) where: Base-Base interactions energy: -187.290 where: short stacking energy: -77.893 Base-Backbone interact. energy: -1.112 local terms energy: -104.014021 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -296.407806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.407879 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -85.373 Base-Backbone interact. energy: 0.317 local terms energy: -98.752887 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -23.310 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: 481 Temperature: 1.350000 Total energy: -298.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.536866 (E_RNA) where: Base-Base interactions energy: -186.316 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.168 local terms energy: -112.052778 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -402.457701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.472315 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -132.428 Base-Backbone interact. energy: -0.612 local terms energy: -132.427189 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -384.314569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456562 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.147 local terms energy: -130.995074 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -388.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444296 (E_RNA) where: Base-Base interactions energy: -258.037 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.806 local terms energy: -129.600749 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.088 (S_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: 482 Temperature: 1.050000 Total energy: -384.874784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.874784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.954837 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.074 local terms energy: -121.860571 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.080 (S_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: 482 Temperature: 1.100000 Total energy: -373.566327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.566327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.709314 (E_RNA) where: Base-Base interactions energy: -251.418 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.295 local terms energy: -121.995572 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.143 (S_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: 482 Temperature: 1.150000 Total energy: -329.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.017413 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.919 local terms energy: -110.766913 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.050 (S_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: 482 Temperature: 1.200000 Total energy: -327.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.183944 (E_RNA) where: Base-Base interactions energy: -218.259 where: short stacking energy: -98.026 Base-Backbone interact. energy: -1.630 local terms energy: -108.295586 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -25.701 Dist. restrs. and SS energy: 0.185 (S_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: 482 Temperature: 1.250000 Total energy: -331.297093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.297093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956177 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.344 local terms energy: -111.225954 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.659 (S_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: 482 Temperature: 1.300000 Total energy: -310.841589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.253184 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.246 local terms energy: -97.236411 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 0.412 (S_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: -291.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122652 (E_RNA) where: Base-Base interactions energy: -192.393 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.512 local terms energy: -98.217195 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -401.889709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.889709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.889709 (E_RNA) where: Base-Base interactions energy: -265.770 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.419 local terms energy: -135.700903 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -404.677945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.743149 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.042 local terms energy: -127.910196 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.065 (S_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: 483 Temperature: 1.000000 Total energy: -372.471743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.471743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.653447 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -121.061 Base-Backbone interact. energy: -0.922 local terms energy: -126.784127 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.182 (S_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: 483 Temperature: 1.050000 Total energy: -395.364678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.381906 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.693 local terms energy: -126.295880 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.017 (S_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: 483 Temperature: 1.100000 Total energy: -362.107997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.107997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.808317 (E_RNA) where: Base-Base interactions energy: -237.948 where: short stacking energy: -109.443 Base-Backbone interact. energy: -0.357 local terms energy: -124.503259 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.700 (S_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: 483 Temperature: 1.150000 Total energy: -326.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.434704 (E_RNA) where: Base-Base interactions energy: -215.709 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.589 local terms energy: -110.136639 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.123 (S_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: 483 Temperature: 1.200000 Total energy: -316.949165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.013546 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -89.513 Base-Backbone interact. energy: -1.064 local terms energy: -97.545141 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -324.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.869400 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -90.989 Base-Backbone interact. energy: -0.016 local terms energy: -108.486261 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.426 (S_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: 483 Temperature: 1.300000 Total energy: -319.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.760998 (E_RNA) where: Base-Base interactions energy: -214.853 where: short stacking energy: -101.154 Base-Backbone interact. energy: 0.521 local terms energy: -105.429522 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.066 (S_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: -281.852013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.852013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.042736 (E_RNA) where: Base-Base interactions energy: -187.608 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.415 local terms energy: -94.019136 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -407.929626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.929626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.058964 (E_RNA) where: Base-Base interactions energy: -274.573 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.738 local terms energy: -132.748175 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -394.644244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.644244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.644244 (E_RNA) where: Base-Base interactions energy: -258.091 where: short stacking energy: -113.593 Base-Backbone interact. energy: -3.428 local terms energy: -133.124980 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.064 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -380.346331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.422656 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.073 local terms energy: -132.989107 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.076 (S_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: 484 Temperature: 1.050000 Total energy: -387.495098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.495098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630944 (E_RNA) where: Base-Base interactions energy: -269.323 where: short stacking energy: -127.528 Base-Backbone interact. energy: -0.687 local terms energy: -117.621069 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -334.793868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.235742 (E_RNA) where: Base-Base interactions energy: -222.341 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.176 local terms energy: -112.718279 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -379.404479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.404479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.597185 (E_RNA) where: Base-Base interactions energy: -251.142 where: short stacking energy: -122.387 Base-Backbone interact. energy: -1.065 local terms energy: -127.390153 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.193 (S_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: 484 Temperature: 1.200000 Total energy: -340.800938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.852443 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -114.753 Base-Backbone interact. energy: -2.044 local terms energy: -105.621969 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.052 (S_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: 484 Temperature: 1.250000 Total energy: -326.813241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.813241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927797 (E_RNA) where: Base-Base interactions energy: -218.817 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.433 local terms energy: -107.677572 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.115 (S_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: 484 Temperature: 1.300000 Total energy: -304.157288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.157288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.273789 (E_RNA) where: Base-Base interactions energy: -206.671 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.168 local terms energy: -97.435295 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.117 (S_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: 484 Temperature: 1.350000 Total energy: -291.944459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.944459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.227600 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.211 local terms energy: -85.140026 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.283 (S_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: -413.598355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.598355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.698649 (E_RNA) where: Base-Base interactions energy: -278.310 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.073 local terms energy: -135.315574 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.100 (S_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: 485 Temperature: 0.950000 Total energy: -398.904371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.904371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.042729 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -131.414 Base-Backbone interact. energy: -1.639 local terms energy: -132.872345 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -389.026403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.026403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.170873 (E_RNA) where: Base-Base interactions energy: -259.863 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.332 local terms energy: -128.975551 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.144 (S_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: 485 Temperature: 1.050000 Total energy: -392.663759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.952804 (E_RNA) where: Base-Base interactions energy: -260.256 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.238 local terms energy: -132.458583 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -326.501690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.804731 (E_RNA) where: Base-Base interactions energy: -216.913 where: short stacking energy: -111.089 Base-Backbone interact. energy: -1.542 local terms energy: -108.349965 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.303 (S_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: 485 Temperature: 1.150000 Total energy: -351.021234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.235693 (E_RNA) where: Base-Base interactions energy: -229.148 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.982 local terms energy: -121.105403 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.214 (S_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: 485 Temperature: 1.200000 Total energy: -359.453194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.453194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259313 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -121.597 Base-Backbone interact. energy: 1.828 local terms energy: -114.574076 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.806 (S_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: -336.489895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.495557 (E_RNA) where: Base-Base interactions energy: -228.276 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.128 local terms energy: -108.092034 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.006 (S_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: 485 Temperature: 1.300000 Total energy: -315.266070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.266070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.318545 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.016 local terms energy: -110.936023 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.052 (S_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: -300.519649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.776882 (E_RNA) where: Base-Base interactions energy: -196.874 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.718 local terms energy: -103.184727 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -411.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.166235 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.714 local terms energy: -130.343553 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.046 (S_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: 486 Temperature: 0.950000 Total energy: -396.053933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070687 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -135.088 Base-Backbone interact. energy: -0.045 local terms energy: -128.990627 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. 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: -390.752111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.808924 (E_RNA) where: Base-Base interactions energy: -255.992 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.656 local terms energy: -134.160362 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.057 (S_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: 486 Temperature: 1.050000 Total energy: -391.553731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.553731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.716587 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.619 local terms energy: -124.265056 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.163 (S_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: 486 Temperature: 1.100000 Total energy: -357.030287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.030287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.254985 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.528 local terms energy: -119.959085 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.225 (S_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: -331.627915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.627915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069435 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -104.785 Base-Backbone interact. energy: -1.111 local terms energy: -117.574984 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.442 (S_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: 486 Temperature: 1.200000 Total energy: -350.507966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.646927 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.448 local terms energy: -104.357295 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.139 (S_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: 486 Temperature: 1.250000 Total energy: -315.690137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.690137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.702175 (E_RNA) where: Base-Base interactions energy: -216.367 where: short stacking energy: -99.426 Base-Backbone interact. energy: 0.274 local terms energy: -100.609083 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -297.910924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.910924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.377675 (E_RNA) where: Base-Base interactions energy: -194.553 where: short stacking energy: -86.037 Base-Backbone interact. energy: 0.658 local terms energy: -104.482594 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.467 (S_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: 486 Temperature: 1.350000 Total energy: -294.288462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.288462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598048 (E_RNA) where: Base-Base interactions energy: -209.197 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.096 local terms energy: -85.305135 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -408.664890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.664890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.078767 (E_RNA) where: Base-Base interactions energy: -271.063 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.068 local terms energy: -137.947876 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -406.012942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.012942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.033441 (E_RNA) where: Base-Base interactions energy: -276.197 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.989 local terms energy: -128.848000 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.020 (S_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: 487 Temperature: 1.000000 Total energy: -390.182794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.226502 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.268 local terms energy: -117.637678 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.044 (S_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: 487 Temperature: 1.050000 Total energy: -367.062676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.062676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115871 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -119.149 Base-Backbone interact. energy: 0.266 local terms energy: -119.513911 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -353.534232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.534232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835768 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.593 local terms energy: -117.215721 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 0.302 (S_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: 487 Temperature: 1.150000 Total energy: -345.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578289 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -107.631 Base-Backbone interact. energy: -1.364 local terms energy: -116.148290 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.005 (S_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: 487 Temperature: 1.200000 Total energy: -337.506905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.837598 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -114.918 Base-Backbone interact. energy: 0.855 local terms energy: -116.336593 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.331 (S_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: 487 Temperature: 1.250000 Total energy: -342.323561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.402457 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -104.097 Base-Backbone interact. energy: -1.046 local terms energy: -115.898363 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.079 (S_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: 487 Temperature: 1.300000 Total energy: -285.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.822865 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -86.884 Base-Backbone interact. energy: -1.199 local terms energy: -96.448979 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -263.686846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.686846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.888116 (E_RNA) where: Base-Base interactions energy: -162.836 where: short stacking energy: -84.443 Base-Backbone interact. energy: -0.726 local terms energy: -104.325574 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -411.686099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.686099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.814426 (E_RNA) where: Base-Base interactions energy: -271.093 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.343 local terms energy: -140.377825 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -391.508814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.508814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.509736 (E_RNA) where: Base-Base interactions energy: -256.889 where: short stacking energy: -122.961 Base-Backbone interact. energy: -1.053 local terms energy: -133.566966 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.001 (S_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: 488 Temperature: 1.000000 Total energy: -387.454964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.454964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.580164 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -131.227 Base-Backbone interact. energy: -0.053 local terms energy: -128.158918 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.125 (S_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: 488 Temperature: 1.050000 Total energy: -371.585073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.687846 (E_RNA) where: Base-Base interactions energy: -248.783 where: short stacking energy: -123.438 Base-Backbone interact. energy: -0.689 local terms energy: -122.215519 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -351.859160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.859160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878065 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.015 local terms energy: -113.969292 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -316.474650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.667748 (E_RNA) where: Base-Base interactions energy: -207.753 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.453 local terms energy: -108.462012 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.193 (S_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: 488 Temperature: 1.200000 Total energy: -343.134125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.134125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.233139 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.576 local terms energy: -114.562799 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -320.603140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.603140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.736637 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -101.090 Base-Backbone interact. energy: 0.174 local terms energy: -105.357878 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.133 (S_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: 488 Temperature: 1.300000 Total energy: -296.503314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.503314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877006 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -87.710 Base-Backbone interact. energy: 0.873 local terms energy: -104.364817 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.374 (S_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: 488 Temperature: 1.350000 Total energy: -285.272324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.272324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.833254 (E_RNA) where: Base-Base interactions energy: -190.610 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.279 local terms energy: -96.944804 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -404.825479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.825479 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.863 local terms energy: -140.792905 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -408.991063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.991063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.044165 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.883 local terms energy: -137.883501 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -388.779048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.873961 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -121.339 Base-Backbone interact. energy: -1.250 local terms energy: -131.168570 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.095 (S_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: 489 Temperature: 1.050000 Total energy: -381.417458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.490203 (E_RNA) where: Base-Base interactions energy: -254.783 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.854 local terms energy: -125.852939 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.073 (S_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: 489 Temperature: 1.100000 Total energy: -355.149179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.149179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.514626 (E_RNA) where: Base-Base interactions energy: -233.551 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.203 local terms energy: -121.760876 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.365 (S_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: 489 Temperature: 1.150000 Total energy: -317.405820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.416214 (E_RNA) where: Base-Base interactions energy: -204.618 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.625 local terms energy: -112.173330 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -324.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.367564 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -106.024 Base-Backbone interact. energy: -0.690 local terms energy: -107.601553 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.085 (S_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: 489 Temperature: 1.250000 Total energy: -330.670379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.670379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.683329 (E_RNA) where: Base-Base interactions energy: -224.091 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.103 local terms energy: -106.489214 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.013 (S_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: 489 Temperature: 1.300000 Total energy: -314.145876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.256663 (E_RNA) where: Base-Base interactions energy: -212.696 where: short stacking energy: -99.133 Base-Backbone interact. energy: -0.157 local terms energy: -101.403392 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -255.523277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.523277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.566901 (E_RNA) where: Base-Base interactions energy: -165.171 where: short stacking energy: -84.077 Base-Backbone interact. energy: 0.823 local terms energy: -96.219182 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 5.044 (S_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: -410.879892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.879892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.951549 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.220 local terms energy: -144.340111 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -397.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.662357 (E_RNA) where: Base-Base interactions energy: -268.038 where: short stacking energy: -126.613 Base-Backbone interact. energy: -1.288 local terms energy: -128.336438 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.038 (S_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: 490 Temperature: 1.000000 Total energy: -393.201290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.803765 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.042 local terms energy: -122.190555 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -372.239613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503460 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.084 local terms energy: -124.156116 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.264 (S_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: 490 Temperature: 1.100000 Total energy: -384.967047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.361130 (E_RNA) where: Base-Base interactions energy: -254.991 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.384 local terms energy: -129.986164 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.394 (S_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: 490 Temperature: 1.150000 Total energy: -330.907598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984396 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.273 local terms energy: -103.072361 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -331.999061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.999061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.002254 (E_RNA) where: Base-Base interactions energy: -220.465 where: short stacking energy: -111.422 Base-Backbone interact. energy: -1.030 local terms energy: -110.507670 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.003 (S_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: 490 Temperature: 1.250000 Total energy: -320.207184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.207184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.516213 (E_RNA) where: Base-Base interactions energy: -215.142 where: short stacking energy: -106.909 Base-Backbone interact. energy: -1.405 local terms energy: -103.968779 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.309 (S_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: -306.158235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576268 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.093 local terms energy: -106.031415 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -230.402660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.402660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.351737 (E_RNA) where: Base-Base interactions energy: -138.827 where: short stacking energy: -57.063 Base-Backbone interact. energy: -0.221 local terms energy: -92.303866 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.949 (S_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: 491 Temperature: 0.900000 Total energy: -407.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.123515 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -129.942 Base-Backbone interact. energy: -0.205 local terms energy: -137.932735 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -393.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.345687 (E_RNA) where: Base-Base interactions energy: -269.822 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.595 local terms energy: -122.928816 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.032 (S_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: -400.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.273337 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -121.804 Base-Backbone interact. energy: 0.281 local terms energy: -129.129836 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.020 (S_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: -389.224302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.224302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417926 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.175 local terms energy: -124.311086 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.194 (S_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: 491 Temperature: 1.100000 Total energy: -365.837298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.837298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.859073 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.004 local terms energy: -132.548567 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.022 (S_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: 491 Temperature: 1.150000 Total energy: -321.417422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.417422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.417422 (E_RNA) where: Base-Base interactions energy: -221.097 where: short stacking energy: -109.508 Base-Backbone interact. energy: -0.741 local terms energy: -99.579934 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -336.743409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.952738 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.020 local terms energy: -108.637055 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. 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: -295.852059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.852059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.233765 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.393 local terms energy: -107.660671 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.382 (S_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: 491 Temperature: 1.300000 Total energy: -334.675244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.675244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.717245 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.016 local terms energy: -113.980962 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -247.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.569627 (E_RNA) where: Base-Base interactions energy: -162.106 where: short stacking energy: -75.905 Base-Backbone interact. energy: -0.143 local terms energy: -86.320558 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.870 (S_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: 492 Temperature: 0.900000 Total energy: -419.078696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.078696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.177717 (E_RNA) where: Base-Base interactions energy: -276.934 where: short stacking energy: -135.893 Base-Backbone interact. energy: -1.847 local terms energy: -140.397543 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.099 (S_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: 492 Temperature: 0.950000 Total energy: -399.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.471712 (E_RNA) where: Base-Base interactions energy: -264.219 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.022 local terms energy: -135.230301 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.441 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -387.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549894 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -125.143 Base-Backbone interact. energy: -0.824 local terms energy: -123.899987 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.162 (S_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: 492 Temperature: 1.050000 Total energy: -391.458872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.458872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620002 (E_RNA) where: Base-Base interactions energy: -268.572 where: short stacking energy: -129.549 Base-Backbone interact. energy: -1.819 local terms energy: -121.229303 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.161 (S_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: 492 Temperature: 1.100000 Total energy: -323.797950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.797950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.036169 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -99.168 Base-Backbone interact. energy: 2.294 local terms energy: -113.631097 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.238 (S_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: 492 Temperature: 1.150000 Total energy: -345.070359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.312111 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.058 local terms energy: -109.999026 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.242 (S_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: -342.489752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.489752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535420 (E_RNA) where: Base-Base interactions energy: -238.364 where: short stacking energy: -104.873 Base-Backbone interact. energy: -1.276 local terms energy: -102.896211 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.046 (S_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: 492 Temperature: 1.250000 Total energy: -306.025903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.025903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.100214 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -83.912 Base-Backbone interact. energy: -0.136 local terms energy: -93.943035 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.074 (S_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: 492 Temperature: 1.300000 Total energy: -282.281214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.281214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439396 (E_RNA) where: Base-Base interactions energy: -188.718 where: short stacking energy: -83.370 Base-Backbone interact. energy: 1.943 local terms energy: -95.664630 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.158 (S_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: 492 Temperature: 1.350000 Total energy: -290.700969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.700969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.941933 (E_RNA) where: Base-Base interactions energy: -206.795 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.990 local terms energy: -83.156913 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.241 (S_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: 493 Temperature: 0.900000 Total energy: -412.658465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.658465 (E_RNA) where: Base-Base interactions energy: -274.748 where: short stacking energy: -138.308 Base-Backbone interact. energy: -0.388 local terms energy: -137.522715 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.596 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -396.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.432590 (E_RNA) where: Base-Base interactions energy: -256.439 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.748 local terms energy: -139.245896 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.177 (S_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: 493 Temperature: 1.000000 Total energy: -396.019713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.089396 (E_RNA) where: Base-Base interactions energy: -263.034 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.559 local terms energy: -132.497114 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -384.352166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.352166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545760 (E_RNA) where: Base-Base interactions energy: -253.480 where: short stacking energy: -114.566 Base-Backbone interact. energy: -1.380 local terms energy: -129.685070 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.194 (S_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: 493 Temperature: 1.100000 Total energy: -360.524160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.524160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705151 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.473 local terms energy: -115.824060 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.181 (S_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: -348.434498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.434498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.724776 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.864 local terms energy: -111.832104 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -320.181640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456459 (E_RNA) where: Base-Base interactions energy: -214.687 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.007 local terms energy: -105.761729 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.275 (S_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: 493 Temperature: 1.250000 Total energy: -311.899575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.899575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.041757 (E_RNA) where: Base-Base interactions energy: -207.673 where: short stacking energy: -109.958 Base-Backbone interact. energy: 1.407 local terms energy: -105.776455 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.142 (S_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: 493 Temperature: 1.300000 Total energy: -294.734002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.734002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.351748 (E_RNA) where: Base-Base interactions energy: -201.827 where: short stacking energy: -80.362 Base-Backbone interact. energy: -0.198 local terms energy: -93.327206 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.618 (S_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: 493 Temperature: 1.350000 Total energy: -323.041131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.041131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196059 (E_RNA) where: Base-Base interactions energy: -209.578 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.057 local terms energy: -113.560550 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.155 (S_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: 494 Temperature: 0.900000 Total energy: -407.230138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.230138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.253978 (E_RNA) where: Base-Base interactions energy: -272.585 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.032 local terms energy: -134.637643 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.024 (S_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: 494 Temperature: 0.950000 Total energy: -400.055516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199541 (E_RNA) where: Base-Base interactions energy: -264.123 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.915 local terms energy: -135.162521 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -387.381351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.673152 (E_RNA) where: Base-Base interactions energy: -264.296 where: short stacking energy: -123.461 Base-Backbone interact. energy: -0.001 local terms energy: -123.375354 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.292 (S_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: 494 Temperature: 1.050000 Total energy: -377.121668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.121668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.271248 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.027 local terms energy: -124.086836 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -350.867589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.128888 (E_RNA) where: Base-Base interactions energy: -228.778 where: short stacking energy: -112.435 Base-Backbone interact. energy: 0.028 local terms energy: -122.378415 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.261 (S_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: 494 Temperature: 1.150000 Total energy: -377.908095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.908095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163726 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.576 local terms energy: -120.265049 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -353.859773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.891878 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.391 local terms energy: -114.440291 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -339.386448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.386448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.576104 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.245 local terms energy: -114.052135 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.190 (S_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: -299.290939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.400989 (E_RNA) where: Base-Base interactions energy: -209.366 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.384 local terms energy: -89.650248 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.110 (S_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: -306.542870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.676549 (E_RNA) where: Base-Base interactions energy: -213.087 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.017 local terms energy: -93.572782 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.134 (S_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: 495 Temperature: 0.900000 Total energy: -400.742180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.742180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.771998 (E_RNA) where: Base-Base interactions energy: -272.306 where: short stacking energy: -133.939 Base-Backbone interact. energy: -2.954 local terms energy: -125.512007 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.030 (S_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: 495 Temperature: 0.950000 Total energy: -416.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.475148 (E_RNA) where: Base-Base interactions energy: -282.585 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.045 local terms energy: -133.845748 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -397.111204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135861 (E_RNA) where: Base-Base interactions energy: -269.596 where: short stacking energy: -127.284 Base-Backbone interact. energy: -0.588 local terms energy: -126.951775 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.025 (S_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: 495 Temperature: 1.050000 Total energy: -370.541020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598666 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -116.187 Base-Backbone interact. energy: 0.638 local terms energy: -109.606856 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.058 (S_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: 495 Temperature: 1.100000 Total energy: -345.730779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.041957 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.101 local terms energy: -112.853476 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -352.566519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.566519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.626174 (E_RNA) where: Base-Base interactions energy: -236.169 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.425 local terms energy: -116.031836 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.060 (S_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: -333.197165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547169 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -105.179 Base-Backbone interact. energy: -0.203 local terms energy: -113.410302 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -306.794133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.794133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.039514 (E_RNA) where: Base-Base interactions energy: -201.629 where: short stacking energy: -99.015 Base-Backbone interact. energy: -1.143 local terms energy: -104.267614 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -317.967205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.967205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.157839 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.055 local terms energy: -110.295450 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.191 (S_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: -302.820258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.820258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.863812 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.186 local terms energy: -106.303892 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -409.936843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.936843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.985576 (E_RNA) where: Base-Base interactions energy: -272.699 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.530 local terms energy: -136.756832 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.049 (S_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: -402.606019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.606019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.786446 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.294 local terms energy: -133.490916 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.180 (S_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: 496 Temperature: 1.000000 Total energy: -392.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.856260 (E_RNA) where: Base-Base interactions energy: -263.161 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.080 local terms energy: -129.615560 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -387.290869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.290869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.320826 (E_RNA) where: Base-Base interactions energy: -258.938 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.122 local terms energy: -128.260194 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -369.124776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.180602 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.001 local terms energy: -121.017935 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.056 (S_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: 496 Temperature: 1.150000 Total energy: -339.453613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.453613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.453613 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.147 local terms energy: -109.567227 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -333.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.415975 (E_RNA) where: Base-Base interactions energy: -209.867 where: short stacking energy: -99.213 Base-Backbone interact. energy: -0.998 local terms energy: -122.550871 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -298.290359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.290359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.438110 (E_RNA) where: Base-Base interactions energy: -197.821 where: short stacking energy: -91.961 Base-Backbone interact. energy: -1.050 local terms energy: -99.567896 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.148 (S_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: 496 Temperature: 1.300000 Total energy: -297.979845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.979845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.249140 (E_RNA) where: Base-Base interactions energy: -198.726 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.907 local terms energy: -98.615604 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.269 (S_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: 496 Temperature: 1.350000 Total energy: -269.470224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.470224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984032 (E_RNA) where: Base-Base interactions energy: -177.352 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.218 local terms energy: -92.413888 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.514 (S_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: 497 Temperature: 0.900000 Total energy: -408.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.040324 (E_RNA) where: Base-Base interactions energy: -271.330 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.611 local terms energy: -136.099192 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -413.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.148407 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.489 local terms energy: -137.771811 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.071 (S_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: 497 Temperature: 1.000000 Total energy: -387.596241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.596241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.598075 (E_RNA) where: Base-Base interactions energy: -263.631 where: short stacking energy: -120.546 Base-Backbone interact. energy: -1.273 local terms energy: -122.694170 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -390.871917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.871917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017700 (E_RNA) where: Base-Base interactions energy: -269.397 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.048 local terms energy: -121.573592 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.146 (S_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: 497 Temperature: 1.100000 Total energy: -384.069416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.069416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245012 (E_RNA) where: Base-Base interactions energy: -262.395 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.091 local terms energy: -121.759538 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.176 (S_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: 497 Temperature: 1.150000 Total energy: -329.792884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.445503 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -95.767 Base-Backbone interact. energy: -1.164 local terms energy: -107.935196 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.653 (S_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: 497 Temperature: 1.200000 Total energy: -328.082450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.090515 (E_RNA) where: Base-Base interactions energy: -222.555 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.816 local terms energy: -104.719572 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.008 (S_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: 497 Temperature: 1.250000 Total energy: -310.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687778 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.257 local terms energy: -99.954116 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.119 (S_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: 497 Temperature: 1.300000 Total energy: -300.755662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.755662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.391599 (E_RNA) where: Base-Base interactions energy: -196.076 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.795 local terms energy: -104.520794 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.636 (S_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: 497 Temperature: 1.350000 Total energy: -271.215474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.215474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353855 (E_RNA) where: Base-Base interactions energy: -188.264 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.182 local terms energy: -82.907502 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.138 (S_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: -400.028613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.028613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.230913 (E_RNA) where: Base-Base interactions energy: -271.984 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.350 local terms energy: -127.896179 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.202 (S_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: 498 Temperature: 0.950000 Total energy: -403.129843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.129843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.171506 (E_RNA) where: Base-Base interactions energy: -270.858 where: short stacking energy: -127.921 Base-Backbone interact. energy: -0.287 local terms energy: -132.026572 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.042 (S_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: -398.828265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.828265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.836601 (E_RNA) where: Base-Base interactions energy: -272.528 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.187 local terms energy: -126.122353 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -379.220107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.220107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574592 (E_RNA) where: Base-Base interactions energy: -263.081 where: short stacking energy: -110.107 Base-Backbone interact. energy: 1.579 local terms energy: -118.072399 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.354 (S_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: 498 Temperature: 1.100000 Total energy: -347.869831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.869831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.340664 (E_RNA) where: Base-Base interactions energy: -229.850 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.372 local terms energy: -118.118182 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -339.734335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.110687 (E_RNA) where: Base-Base interactions energy: -236.852 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.094 local terms energy: -103.164461 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.376 (S_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: 498 Temperature: 1.200000 Total energy: -318.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.690234 (E_RNA) where: Base-Base interactions energy: -211.234 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.013 local terms energy: -107.442764 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -331.958104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.958104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.000039 (E_RNA) where: Base-Base interactions energy: -220.413 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.010 local terms energy: -111.576488 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -280.116131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.116131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.223573 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -80.064 Base-Backbone interact. energy: -0.541 local terms energy: -90.012126 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.107 (S_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: 498 Temperature: 1.350000 Total energy: -304.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.181063 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.242 local terms energy: -96.089961 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.093 (S_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: -403.497918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.497918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.643118 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -129.877 Base-Backbone interact. energy: -0.503 local terms energy: -133.815855 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.145 (S_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: 499 Temperature: 0.950000 Total energy: -398.293976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.293976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316916 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.875 local terms energy: -127.276449 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.023 (S_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: 499 Temperature: 1.000000 Total energy: -399.605007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906865 (E_RNA) where: Base-Base interactions energy: -265.690 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.183 local terms energy: -134.034076 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -384.903167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.903167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070775 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.292 local terms energy: -123.022873 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.168 (S_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: 499 Temperature: 1.100000 Total energy: -353.818159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.818159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.072113 (E_RNA) where: Base-Base interactions energy: -232.873 where: short stacking energy: -117.462 Base-Backbone interact. energy: 1.568 local terms energy: -122.766395 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.254 (S_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: 499 Temperature: 1.150000 Total energy: -353.257345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.575930 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.186 local terms energy: -121.014926 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.319 (S_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: 499 Temperature: 1.200000 Total energy: -342.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.270688 (E_RNA) where: Base-Base interactions energy: -224.171 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.182 local terms energy: -117.917968 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.120 (S_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: 499 Temperature: 1.250000 Total energy: -282.456636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.456636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.147038 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -86.229 Base-Backbone interact. energy: -1.209 local terms energy: -104.112041 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 2.690 (S_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: 499 Temperature: 1.300000 Total energy: -294.031399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.031399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.740155 (E_RNA) where: Base-Base interactions energy: -195.153 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.846 local terms energy: -98.741026 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.709 (S_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: 499 Temperature: 1.350000 Total energy: -297.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.883148 (E_RNA) where: Base-Base interactions energy: -192.376 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.528 local terms energy: -106.978635 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -404.559345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.559345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.597078 (E_RNA) where: Base-Base interactions energy: -270.517 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.339 local terms energy: -133.740724 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.038 (S_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: 500 Temperature: 0.950000 Total energy: -401.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.809588 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.370 local terms energy: -125.055917 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.213 (S_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: 500 Temperature: 1.000000 Total energy: -388.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.609744 (E_RNA) where: Base-Base interactions energy: -264.091 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.501 local terms energy: -124.017577 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -356.216293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.224634 (E_RNA) where: Base-Base interactions energy: -235.401 where: short stacking energy: -110.368 Base-Backbone interact. energy: -1.168 local terms energy: -119.655642 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.008 (S_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: 500 Temperature: 1.100000 Total energy: -374.309564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.309564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.410996 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -127.913 Base-Backbone interact. energy: -0.575 local terms energy: -112.650095 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.101 (S_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: 500 Temperature: 1.150000 Total energy: -354.416065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.416065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486126 (E_RNA) where: Base-Base interactions energy: -246.343 where: short stacking energy: -108.879 Base-Backbone interact. energy: -0.825 local terms energy: -107.318235 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.070 (S_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: 500 Temperature: 1.200000 Total energy: -326.029215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.029215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.029215 (E_RNA) where: Base-Base interactions energy: -214.301 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.735 local terms energy: -110.993395 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -28.250 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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -298.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.365913 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -82.423 Base-Backbone interact. energy: -0.346 local terms energy: -110.736980 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -315.950930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.950930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.163640 (E_RNA) where: Base-Base interactions energy: -207.388 where: short stacking energy: -90.412 Base-Backbone interact. energy: 1.555 local terms energy: -110.331022 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 0.213 (S_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: 500 Temperature: 1.350000 Total energy: -308.801931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.801931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.910044 (E_RNA) where: Base-Base interactions energy: -202.729 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.334 local terms energy: -105.847677 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -402.257451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.323188 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.578 local terms energy: -129.321328 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.066 (S_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: 501 Temperature: 0.950000 Total energy: -399.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.325644 (E_RNA) where: Base-Base interactions energy: -263.356 where: short stacking energy: -126.360 Base-Backbone interact. energy: -0.259 local terms energy: -135.711154 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.110 (S_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: 501 Temperature: 1.000000 Total energy: -378.031935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.031935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.414253 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.412 local terms energy: -130.432918 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -366.533189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.533189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549183 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -118.998 Base-Backbone interact. energy: -1.213 local terms energy: -122.041399 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -348.665789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.855293 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.456 local terms energy: -117.305650 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -357.717838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.717838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807495 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -110.855 Base-Backbone interact. energy: 0.679 local terms energy: -125.341262 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -337.718832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.718832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.807022 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.054 local terms energy: -109.726392 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -308.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.989109 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.339 local terms energy: -115.631542 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -304.039759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.039759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.501958 (E_RNA) where: Base-Base interactions energy: -202.944 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.703 local terms energy: -100.855193 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.462 (S_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: 501 Temperature: 1.350000 Total energy: -303.509201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.509201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.675945 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.704 local terms energy: -97.553958 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21105174 moves confirmed later: 24021023 all moves confirmed: 45126197 percent of confirmed moves: 5.640775 current total energy: -373.848364 recalc. total energy: -373.848364 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22302664 moves confirmed later: 25674996 all moves confirmed: 47977660 percent of confirmed moves: 5.997208 current total energy: -352.457838 recalc. total energy: -352.457838 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19110499 moves confirmed later: 21372073 all moves confirmed: 40482572 percent of confirmed moves: 5.060321 current total energy: -323.240426 recalc. total energy: -323.240426 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19739035 moves confirmed later: 22204049 all moves confirmed: 41943084 percent of confirmed moves: 5.242885 current total energy: -319.292352 recalc. total energy: -319.292352 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21113571 moves confirmed later: 24014850 all moves confirmed: 45128421 percent of confirmed moves: 5.641053 current total energy: -321.512155 recalc. total energy: -321.512155 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20116856 moves confirmed later: 22724993 all moves confirmed: 42841849 percent of confirmed moves: 5.355231 current total energy: -282.400912 recalc. total energy: -282.400912 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 18852531 moves confirmed later: 21027438 all moves confirmed: 39879969 percent of confirmed moves: 4.984996 current total energy: -255.754908 recalc. total energy: -255.754908 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21731236 moves confirmed later: 24888512 all moves confirmed: 46619748 percent of confirmed moves: 5.827469 current total energy: -243.640199 recalc. total energy: -243.640199 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 21004679 moves confirmed later: 23893809 all moves confirmed: 44898488 percent of confirmed moves: 5.612311 current total energy: -245.871569 recalc. total energy: -245.871569 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20685932 moves confirmed later: 23456890 all moves confirmed: 44142822 percent of confirmed moves: 5.517853 current total energy: -252.561979 recalc. total energy: -252.561979 out arg RESULTS//1/B23_35_RNA_Mfold_sim-772471ef_01 Time of doing 8000000 iterations: 4484.903 seconds