SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA_50nt_3D-2ed7e791/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGCUAGGCCCACA 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 50 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: 255 n_atoms_counter: 255 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))..............._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 50.000000 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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (S_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: 249.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 249.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.675233 (E_RNA) where: Base-Base interactions energy: -4.730 where: short stacking energy: -4.730 Base-Backbone interact. energy: -0.000 local terms energy: -194.945685 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 448.821 (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: 2 Temperature: 0.900000 Total energy: -378.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.499056 (E_RNA) where: Base-Base interactions energy: -228.968 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.075 local terms energy: -152.455545 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 3.103 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -351.286279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.286279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919643 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.025 local terms energy: -145.454072 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 9.633 (S_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: -318.210903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.210903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.696885 (E_RNA) where: Base-Base interactions energy: -207.562 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.356 local terms energy: -116.779133 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 6.486 (S_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: -399.613316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.613316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.993853 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.172 local terms energy: -146.522728 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 2.381 (S_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: -322.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.624559 (E_RNA) where: Base-Base interactions energy: -194.028 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.023 local terms energy: -129.572925 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -16.999 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -276.149214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.149214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.980068 (E_RNA) where: Base-Base interactions energy: -155.049 where: short stacking energy: -83.151 Base-Backbone interact. energy: -1.095 local terms energy: -123.835357 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 3.831 (S_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: -292.082982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.190455 (E_RNA) where: Base-Base interactions energy: -187.138 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.406 local terms energy: -110.646615 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 6.107 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -291.699771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.699771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.732375 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -80.116 Base-Backbone interact. energy: -0.403 local terms energy: -114.148518 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -11.639 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -262.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.140407 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -76.312 Base-Backbone interact. energy: -1.013 local terms energy: -104.160128 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 2.746 (S_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: -320.839433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.975872 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.520 local terms energy: -118.909747 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -21.370 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -464.738846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847038 (E_RNA) where: Base-Base interactions energy: -292.368 where: short stacking energy: -158.793 Base-Backbone interact. energy: -1.663 local terms energy: -170.816936 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -37.087 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -422.176157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.176157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.281975 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -150.381 Base-Backbone interact. energy: -1.822 local terms energy: -153.502281 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -33.619 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -322.301767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.301767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.297211 (E_RNA) where: Base-Base interactions energy: -185.615 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.978 local terms energy: -141.704457 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 5.995 (S_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: -412.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423167 (E_RNA) where: Base-Base interactions energy: -258.517 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.195 local terms energy: -153.711872 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -32.560 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -345.016615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.016615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.608728 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.031 local terms energy: -115.057330 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.592 (S_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: -351.818597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.818597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976379 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.149 local terms energy: -136.033717 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -27.249 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -285.167662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.462377 (E_RNA) where: Base-Base interactions energy: -162.829 where: short stacking energy: -88.251 Base-Backbone interact. energy: -0.839 local terms energy: -125.794517 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 4.295 (S_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: -325.366463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.366463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.449116 (E_RNA) where: Base-Base interactions energy: -202.765 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.917 local terms energy: -121.766631 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -18.256 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -309.110988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.110988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454978 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.397 local terms energy: -114.422262 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 1.344 (S_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: -322.193078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.193078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.521272 (E_RNA) where: Base-Base interactions energy: -201.034 where: short stacking energy: -88.498 Base-Backbone interact. energy: -1.117 local terms energy: -120.370244 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -16.952 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -475.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.463199 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.102 local terms energy: -179.852433 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -39.777 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -424.892732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.892732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.937132 (E_RNA) where: Base-Base interactions energy: -273.778 where: short stacking energy: -130.420 Base-Backbone interact. energy: 0.385 local terms energy: -151.543698 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -28.501 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -433.404455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.404455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.438975 (E_RNA) where: Base-Base interactions energy: -277.186 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.096 local terms energy: -156.157219 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -34.183 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -340.287175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.393265 (E_RNA) where: Base-Base interactions energy: -202.223 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.059 local terms energy: -140.111395 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 2.106 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.565678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.565678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.609254 (E_RNA) where: Base-Base interactions energy: -223.367 where: short stacking energy: -106.435 Base-Backbone interact. energy: 2.502 local terms energy: -139.744349 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -21.174 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -365.289674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.289674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.488221 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.417 local terms energy: -136.663429 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -19.409 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -329.308873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.308873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.480007 (E_RNA) where: Base-Base interactions energy: -201.076 where: short stacking energy: -108.184 Base-Backbone interact. energy: 0.344 local terms energy: -128.747863 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -19.922 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -264.419741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.419741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.768699 (E_RNA) where: Base-Base interactions energy: -159.504 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.522 local terms energy: -108.742961 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 4.349 (S_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: -354.601476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.697187 (E_RNA) where: Base-Base interactions energy: -235.941 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.144 local terms energy: -117.611445 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -22.134 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -292.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.438936 (E_RNA) where: Base-Base interactions energy: -166.964 where: short stacking energy: -70.110 Base-Backbone interact. energy: -1.781 local terms energy: -123.694114 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -7.820 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.845975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846992 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.034 local terms energy: -173.124903 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -42.407 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -465.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.357595 (E_RNA) where: Base-Base interactions energy: -298.903 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.264 local terms energy: -166.190795 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.243 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -422.285482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.285482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.307916 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.323 local terms energy: -154.705415 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.010 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: 5 Temperature: 1.050000 Total energy: -380.824052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.824052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.899807 (E_RNA) where: Base-Base interactions energy: -235.710 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.686 local terms energy: -145.875975 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -28.274 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -345.656955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.656955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.651312 (E_RNA) where: Base-Base interactions energy: -203.871 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.659 local terms energy: -144.121382 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 2.994 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -377.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.333119 (E_RNA) where: Base-Base interactions energy: -246.184 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.182 local terms energy: -130.967291 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -32.822 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -361.900764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.997137 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -122.270 Base-Backbone interact. energy: 0.613 local terms energy: -121.037184 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -16.142 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -392.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.423708 (E_RNA) where: Base-Base interactions energy: -260.726 where: short stacking energy: -120.942 Base-Backbone interact. energy: 0.445 local terms energy: -132.142805 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.301 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: 5 Temperature: 1.300000 Total energy: -295.168826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.168826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.649128 (E_RNA) where: Base-Base interactions energy: -185.389 where: short stacking energy: -98.518 Base-Backbone interact. energy: -1.058 local terms energy: -109.202310 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -17.724 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: 5 Temperature: 1.350000 Total energy: -291.504716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.504716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.509500 (E_RNA) where: Base-Base interactions energy: -176.525 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.736 local terms energy: -114.248129 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -11.162 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -477.275389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.326189 (E_RNA) where: Base-Base interactions energy: -297.818 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.102 local terms energy: -179.406117 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.904 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: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -473.406665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437148 (E_RNA) where: Base-Base interactions energy: -313.349 where: short stacking energy: -163.788 Base-Backbone interact. energy: 0.658 local terms energy: -160.746765 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -36.556 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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -401.304899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.304899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.446246 (E_RNA) where: Base-Base interactions energy: -254.783 where: short stacking energy: -114.266 Base-Backbone interact. energy: 1.048 local terms energy: -147.711198 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -20.358 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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -387.832054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.832054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.870395 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -118.019 Base-Backbone interact. energy: -0.160 local terms energy: -136.639347 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -26.858 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -369.641866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.641866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.536108 (E_RNA) where: Base-Base interactions energy: -225.810 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.857 local terms energy: -146.868782 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 3.894 (S_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: 6 Temperature: 1.150000 Total energy: -352.481928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.481928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489016 (E_RNA) where: Base-Base interactions energy: -214.255 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.050 local terms energy: -138.183113 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -28.581 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -421.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.029418 (E_RNA) where: Base-Base interactions energy: -277.821 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.236 local terms energy: -143.972389 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -34.950 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: 6 Temperature: 1.250000 Total energy: -349.134458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.134458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.258088 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -106.700 Base-Backbone interact. energy: -1.343 local terms energy: -124.014248 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -14.677 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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -319.166768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.166768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213385 (E_RNA) where: Base-Base interactions energy: -209.233 where: short stacking energy: -96.536 Base-Backbone interact. energy: -0.464 local terms energy: -109.516423 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -11.588 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -299.580728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.580728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.309163 (E_RNA) where: Base-Base interactions energy: -185.833 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.923 local terms energy: -113.553970 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. 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: -460.787349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.787349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931221 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.756 local terms energy: -171.123643 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -35.692 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.590055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.590055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.596102 (E_RNA) where: Base-Base interactions energy: -327.256 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.253 local terms energy: -166.086899 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -39.896 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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -420.200731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.200731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.206424 (E_RNA) where: Base-Base interactions energy: -261.418 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.744 local terms energy: -158.043849 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -32.735 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: 7 Temperature: 1.050000 Total energy: -402.164618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.164618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.808282 (E_RNA) where: Base-Base interactions energy: -260.230 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.039 local terms energy: -145.539642 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 3.644 (S_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: 7 Temperature: 1.100000 Total energy: -385.876956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.941370 (E_RNA) where: Base-Base interactions energy: -244.114 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.696 local terms energy: -141.131571 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -29.565 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: 7 Temperature: 1.150000 Total energy: -432.792729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.792729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.857596 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.101 local terms energy: -147.065934 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -41.319 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -321.324976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.324976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342384 (E_RNA) where: Base-Base interactions energy: -203.714 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.984 local terms energy: -116.643955 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -20.563 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -335.934058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.934058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.996228 (E_RNA) where: Base-Base interactions energy: -214.693 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.642 local terms energy: -120.661202 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -17.378 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -312.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996368 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.888 local terms energy: -116.881188 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -22.162 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -305.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050895 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -94.182 Base-Backbone interact. energy: -1.667 local terms energy: -118.128013 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -19.288 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.571781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736037 (E_RNA) where: Base-Base interactions energy: -317.009 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.072 local terms energy: -175.655642 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -44.416 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -453.574067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.574067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030799 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.222 local terms energy: -158.359075 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. 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: -408.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516638 (E_RNA) where: Base-Base interactions energy: -267.924 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.148 local terms energy: -143.444590 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 3.259 (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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -376.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575470 (E_RNA) where: Base-Base interactions energy: -228.850 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.123 local terms energy: -147.602872 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -28.365 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -411.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577216 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.199 local terms energy: -154.317683 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -30.006 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -326.596636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645200 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.843 local terms energy: -124.614714 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -15.805 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: 8 Temperature: 1.200000 Total energy: -387.543713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.544250 (E_RNA) where: Base-Base interactions energy: -241.223 where: short stacking energy: -112.533 Base-Backbone interact. energy: 2.364 local terms energy: -148.685687 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -28.218 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -338.238585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.238585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266621 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.628 local terms energy: -139.405977 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -21.205 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -309.272818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.272818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.338629 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -83.540 Base-Backbone interact. energy: -1.208 local terms energy: -124.494908 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -17.290 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -296.570470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.570470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.758228 (E_RNA) where: Base-Base interactions energy: -187.561 where: short stacking energy: -92.955 Base-Backbone interact. energy: -1.801 local terms energy: -107.395379 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.100 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -490.449672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.449672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.487160 (E_RNA) where: Base-Base interactions energy: -315.657 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.194 local terms energy: -174.635963 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -42.853 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: 9 Temperature: 0.950000 Total energy: -503.091567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091575 (E_RNA) where: Base-Base interactions energy: -330.858 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.200 local terms energy: -172.033398 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -415.040216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.040216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705995 (E_RNA) where: Base-Base interactions energy: -266.914 where: short stacking energy: -124.384 Base-Backbone interact. energy: -0.099 local terms energy: -150.692588 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -412.808472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.808472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823392 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.249 local terms energy: -154.373654 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -31.754 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: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -425.666238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.666238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.811264 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -129.753 Base-Backbone interact. energy: -2.983 local terms energy: -154.475457 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -26.891 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: 9 Temperature: 1.150000 Total energy: -388.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.182728 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.947 local terms energy: -132.973734 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -22.431 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: 9 Temperature: 1.200000 Total energy: -331.650917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.650917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.857633 (E_RNA) where: Base-Base interactions energy: -214.709 where: short stacking energy: -101.325 Base-Backbone interact. energy: 0.597 local terms energy: -117.744755 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -13.527 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -305.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.713501 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -90.892 Base-Backbone interact. energy: 3.843 local terms energy: -120.239980 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -14.226 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -310.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.278827 (E_RNA) where: Base-Base interactions energy: -183.358 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.181 local terms energy: -126.740014 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -19.709 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -300.398427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.398427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563436 (E_RNA) where: Base-Base interactions energy: -182.584 where: short stacking energy: -71.947 Base-Backbone interact. energy: -2.132 local terms energy: -115.847960 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -3.049 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: 10 Temperature: 0.900000 Total energy: -517.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885082 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.657 local terms energy: -176.316639 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -45.993 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -496.991290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.991290 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.193 local terms energy: -171.315864 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -430.141497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.141497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.168180 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.325 local terms energy: -162.820894 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -34.641 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -407.416674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.416674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.508443 (E_RNA) where: Base-Base interactions energy: -268.383 where: short stacking energy: -132.154 Base-Backbone interact. energy: -1.060 local terms energy: -144.065316 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 6.092 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -443.036445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.036445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.199200 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -143.893 Base-Backbone interact. energy: 0.305 local terms energy: -145.374309 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.021 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -389.571931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.678271 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.174 local terms energy: -145.407497 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -28.258 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -331.368367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.496833 (E_RNA) where: Base-Base interactions energy: -203.542 where: short stacking energy: -106.033 Base-Backbone interact. energy: 1.765 local terms energy: -129.719660 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -16.323 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: 10 Temperature: 1.250000 Total energy: -364.091038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.091038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359073 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.231 local terms energy: -129.690566 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -27.015 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -350.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.263486 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.620 local terms energy: -124.633058 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -19.939 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -300.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.248888 (E_RNA) where: Base-Base interactions energy: -181.944 where: short stacking energy: -79.434 Base-Backbone interact. energy: 1.652 local terms energy: -119.956719 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -12.134 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: 11 Temperature: 0.900000 Total energy: -531.339507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.339507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384967 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -178.251 Base-Backbone interact. energy: -0.437 local terms energy: -179.865421 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.670 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: 11 Temperature: 0.950000 Total energy: -530.388367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.388367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397320 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.011 local terms energy: -178.771693 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -52.154 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -417.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.829481 (E_RNA) where: Base-Base interactions energy: -256.221 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.506 local terms energy: -161.102923 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -37.591 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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -464.072824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.072824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092051 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.019 local terms energy: -153.453239 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -40.465 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: 11 Temperature: 1.100000 Total energy: -396.036762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.036762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.754722 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.016 local terms energy: -152.944371 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -32.751 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -401.940877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.940877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.035350 (E_RNA) where: Base-Base interactions energy: -250.774 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.273 local terms energy: -150.988105 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -37.053 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -326.568286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.633743 (E_RNA) where: Base-Base interactions energy: -204.222 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.432 local terms energy: -121.979918 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -18.349 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -331.548190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.548190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.548190 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.934 local terms energy: -114.708242 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -352.011627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.036684 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.661 local terms energy: -125.563649 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -23.757 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -295.653353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.912897 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.437 local terms energy: -108.353957 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -8.874 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -541.779883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779883 (E_RNA) where: Base-Base interactions energy: -359.477 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.463 local terms energy: -181.839792 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -518.599938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.599938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867789 (E_RNA) where: Base-Base interactions energy: -340.666 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.275 local terms energy: -177.926154 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.253 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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -463.488211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.488211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.693071 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -158.742 Base-Backbone interact. energy: -1.452 local terms energy: -161.581490 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -40.077 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -424.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.883556 (E_RNA) where: Base-Base interactions energy: -275.079 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.977 local terms energy: -148.828131 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.330 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -466.916265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.035450 (E_RNA) where: Base-Base interactions energy: -325.945 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.263 local terms energy: -140.827493 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.411 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: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -376.592939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.592939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153950 (E_RNA) where: Base-Base interactions energy: -245.123 where: short stacking energy: -118.985 Base-Backbone interact. energy: 0.712 local terms energy: -133.742410 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 1.561 (S_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: 12 Temperature: 1.200000 Total energy: -369.914624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.914624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.914624 (E_RNA) where: Base-Base interactions energy: -235.056 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.868 local terms energy: -133.990333 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -349.923816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241143 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.729 local terms energy: -137.599135 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -21.011 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: 12 Temperature: 1.300000 Total energy: -336.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.224396 (E_RNA) where: Base-Base interactions energy: -212.680 where: short stacking energy: -98.448 Base-Backbone interact. energy: 0.066 local terms energy: -123.610533 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -16.806 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -298.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.172018 (E_RNA) where: Base-Base interactions energy: -185.795 where: short stacking energy: -81.769 Base-Backbone interact. energy: 0.131 local terms energy: -113.507854 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -6.273 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -528.835416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.835416 (E_RNA) where: Base-Base interactions energy: -353.309 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.499 local terms energy: -175.027124 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -518.587866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.638797 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.523 local terms energy: -172.294866 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -46.681 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: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -484.968112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002733 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.045 local terms energy: -173.524646 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -41.239 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.507621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703969 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.013 local terms energy: -159.649094 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.926 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -395.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478430 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -122.421 Base-Backbone interact. energy: -0.626 local terms energy: -143.206895 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -33.163 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: 13 Temperature: 1.150000 Total energy: -390.900315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950803 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.697 local terms energy: -148.484727 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -29.256 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -378.532853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.532853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204119 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.379 local terms energy: -149.832047 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -340.149651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180460 (E_RNA) where: Base-Base interactions energy: -207.731 where: short stacking energy: -111.093 Base-Backbone interact. energy: -0.181 local terms energy: -132.269092 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -22.924 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: 13 Temperature: 1.300000 Total energy: -324.065692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.065692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.207532 (E_RNA) where: Base-Base interactions energy: -202.138 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.305 local terms energy: -121.764834 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -16.238 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -305.384096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.649538 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -88.990 Base-Backbone interact. energy: 2.163 local terms energy: -110.533708 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -10.390 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -528.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.231095 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -174.934 Base-Backbone interact. energy: 0.385 local terms energy: -177.490988 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.772 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395138 (E_RNA) where: Base-Base interactions energy: -344.905 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.170 local terms energy: -179.319708 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.394 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -492.635247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.635247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.718687 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.237 local terms energy: -172.556784 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.611805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632880 (E_RNA) where: Base-Base interactions energy: -334.218 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.429 local terms energy: -164.985139 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -45.682 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: 14 Temperature: 1.100000 Total energy: -436.274490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598789 (E_RNA) where: Base-Base interactions energy: -274.435 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.038 local terms energy: -162.126337 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -37.905 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -436.094308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.094308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.094308 (E_RNA) where: Base-Base interactions energy: -291.852 where: short stacking energy: -126.171 Base-Backbone interact. energy: -0.604 local terms energy: -143.637516 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -420.174404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.185432 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -128.527 Base-Backbone interact. energy: 0.774 local terms energy: -154.353340 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -34.189 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -337.720550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.720550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778776 (E_RNA) where: Base-Base interactions energy: -215.728 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.145 local terms energy: -121.905353 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -16.155 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -320.735240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.735240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.830340 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.189 local terms energy: -122.764719 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -23.254 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -305.560147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.560147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947591 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -87.765 Base-Backbone interact. energy: -0.646 local terms energy: -122.160797 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -18.084 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: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -520.816109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816109 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.489 local terms energy: -168.337682 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -523.023247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034635 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -176.963 Base-Backbone interact. energy: -1.237 local terms energy: -175.106187 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -469.855057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.855057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.880845 (E_RNA) where: Base-Base interactions energy: -317.051 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.233 local terms energy: -152.597100 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -35.740 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -510.335549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.400297 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.038 local terms energy: -177.992733 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.009 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -444.867862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.867862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.886495 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.179 local terms energy: -170.307805 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -43.272 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: 15 Temperature: 1.150000 Total energy: -442.394148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.394148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.632868 (E_RNA) where: Base-Base interactions energy: -277.915 where: short stacking energy: -134.742 Base-Backbone interact. energy: -1.898 local terms energy: -162.819923 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -36.711 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: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -399.719562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.719562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813918 (E_RNA) where: Base-Base interactions energy: -268.731 where: short stacking energy: -115.105 Base-Backbone interact. energy: 2.765 local terms energy: -133.847508 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -23.377 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -352.707952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.707952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902729 (E_RNA) where: Base-Base interactions energy: -222.275 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.146 local terms energy: -130.482374 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -27.702 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -305.578773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.578773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.678765 (E_RNA) where: Base-Base interactions energy: -183.305 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.523 local terms energy: -121.850566 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -12.304 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: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -299.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.143844 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.239 local terms energy: -122.962382 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -15.987 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -531.428152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428152 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.795 local terms energy: -174.234396 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -502.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.985050 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -151.958 Base-Backbone interact. energy: 1.597 local terms energy: -177.242443 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -45.581 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -532.885993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.885993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968387 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.098 local terms energy: -175.369943 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.862 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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -484.080642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.080642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149311 (E_RNA) where: Base-Base interactions energy: -318.463 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.751 local terms energy: -164.934320 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -42.745 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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -453.583360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.583360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.615702 (E_RNA) where: Base-Base interactions energy: -305.020 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.414 local terms energy: -148.181109 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.615 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -441.575113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.575113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.575113 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -148.309 Base-Backbone interact. energy: -1.249 local terms energy: -145.739602 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -382.293348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.293348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.438152 (E_RNA) where: Base-Base interactions energy: -243.817 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.212 local terms energy: -138.408755 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -25.903 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -357.343287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.343287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.450622 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -103.656 Base-Backbone interact. energy: 0.608 local terms energy: -129.070795 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -14.834 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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -321.780391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.780391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.836392 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -91.780 Base-Backbone interact. energy: -0.309 local terms energy: -113.580206 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -10.162 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -291.365555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391962 (E_RNA) where: Base-Base interactions energy: -173.327 where: short stacking energy: -81.052 Base-Backbone interact. energy: -0.486 local terms energy: -117.578955 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -8.519 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: 17 Temperature: 0.900000 Total energy: -525.618894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751629 (E_RNA) where: Base-Base interactions energy: -341.485 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.646 local terms energy: -183.621514 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -537.141180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.171891 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -174.679 Base-Backbone interact. energy: -2.071 local terms energy: -172.529587 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.625 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: 17 Temperature: 1.000000 Total energy: -509.028654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.040065 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.156 local terms energy: -172.921419 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.630 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -505.786758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.786758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.837680 (E_RNA) where: Base-Base interactions energy: -342.945 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.109 local terms energy: -162.784091 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -42.640 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -458.696803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.696803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.723367 (E_RNA) where: Base-Base interactions energy: -296.160 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.722 local terms energy: -161.841276 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -36.523 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -443.283603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.283603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.313931 (E_RNA) where: Base-Base interactions energy: -285.194 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.003 local terms energy: -158.116757 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -34.954 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: 17 Temperature: 1.200000 Total energy: -381.277138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.429431 (E_RNA) where: Base-Base interactions energy: -248.373 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.284 local terms energy: -132.772343 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -22.912 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -376.118861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.118861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.202469 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.276 local terms energy: -144.393529 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -25.204 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -304.404153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.404153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.548065 (E_RNA) where: Base-Base interactions energy: -196.465 where: short stacking energy: -103.179 Base-Backbone interact. energy: -1.074 local terms energy: -107.008996 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -18.808 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -317.372242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.455183 (E_RNA) where: Base-Base interactions energy: -184.033 where: short stacking energy: -77.174 Base-Backbone interact. energy: -1.139 local terms energy: -132.282419 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -13.221 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -555.685379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710976 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -179.243 Base-Backbone interact. energy: -0.190 local terms energy: -187.395897 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -54.761 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -519.236748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368224 (E_RNA) where: Base-Base interactions energy: -343.193 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.559 local terms energy: -175.616668 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.822 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -509.777852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.808664 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.581 local terms energy: -169.265934 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -45.159 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: 18 Temperature: 1.050000 Total energy: -459.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.851097 (E_RNA) where: Base-Base interactions energy: -299.552 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.250 local terms energy: -160.048903 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -40.228 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -441.605206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.605206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.667072 (E_RNA) where: Base-Base interactions energy: -284.917 where: short stacking energy: -134.909 Base-Backbone interact. energy: -0.972 local terms energy: -155.778484 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -34.889 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -420.675453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.675453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698299 (E_RNA) where: Base-Base interactions energy: -266.756 where: short stacking energy: -123.071 Base-Backbone interact. energy: -1.136 local terms energy: -152.805890 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -32.474 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -364.850570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.850570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.865349 (E_RNA) where: Base-Base interactions energy: -232.838 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.057 local terms energy: -131.970305 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -23.197 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -346.885486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.966737 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.535 local terms energy: -122.649347 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -18.592 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -316.627394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.627394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.724934 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -98.451 Base-Backbone interact. energy: 1.866 local terms energy: -120.003510 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -16.934 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -313.650723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.650723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.870391 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.024 local terms energy: -123.732636 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -23.805 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -525.428398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529325 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -178.070 Base-Backbone interact. energy: -0.107 local terms energy: -168.885784 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.582 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -549.609719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.712745 (E_RNA) where: Base-Base interactions energy: -359.291 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.381 local terms energy: -190.041462 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -57.838 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: 19 Temperature: 1.000000 Total energy: -512.362230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425042 (E_RNA) where: Base-Base interactions energy: -339.992 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.674 local terms energy: -171.758542 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -45.404 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: 19 Temperature: 1.050000 Total energy: -448.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.038658 (E_RNA) where: Base-Base interactions energy: -304.065 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.141 local terms energy: -144.832307 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.377 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -459.734096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761042 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.212 local terms energy: -143.575022 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -37.064 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: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -418.524884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.524884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.079549 (E_RNA) where: Base-Base interactions energy: -264.179 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.095 local terms energy: -154.805531 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.098 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -349.485625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.485625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.651229 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -103.735 Base-Backbone interact. energy: 1.664 local terms energy: -129.393621 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -14.572 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -343.668368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.668368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861847 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.825 local terms energy: -131.091094 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -14.654 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -325.978854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.978854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.123818 (E_RNA) where: Base-Base interactions energy: -189.027 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.421 local terms energy: -136.675941 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -21.729 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -299.049256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.510894 (E_RNA) where: Base-Base interactions energy: -192.100 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.816 local terms energy: -106.594353 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -12.887 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -545.797848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816970 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.249 local terms energy: -180.736648 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -54.472 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -546.776935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909192 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.047 local terms energy: -184.289765 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -54.281 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -512.283318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386546 (E_RNA) where: Base-Base interactions energy: -337.429 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.080 local terms energy: -174.878074 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -45.046 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: 20 Temperature: 1.050000 Total energy: -460.024446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.024446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.184255 (E_RNA) where: Base-Base interactions energy: -296.632 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.188 local terms energy: -163.365065 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -46.170 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -444.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.603964 (E_RNA) where: Base-Base interactions energy: -285.861 where: short stacking energy: -140.686 Base-Backbone interact. energy: 0.024 local terms energy: -158.766110 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -36.996 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -461.365880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.365880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595109 (E_RNA) where: Base-Base interactions energy: -301.610 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.170 local terms energy: -159.815408 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -32.136 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -331.340320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.340320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424172 (E_RNA) where: Base-Base interactions energy: -195.332 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.183 local terms energy: -135.908700 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -22.545 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -363.528452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.528452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569464 (E_RNA) where: Base-Base interactions energy: -235.703 where: short stacking energy: -106.179 Base-Backbone interact. energy: 2.735 local terms energy: -130.602179 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -23.080 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -348.137177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.137177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335628 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.469 local terms energy: -133.303700 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -23.913 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: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -294.615196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.853676 (E_RNA) where: Base-Base interactions energy: -185.423 where: short stacking energy: -87.619 Base-Backbone interact. energy: 2.075 local terms energy: -111.506580 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -13.550 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: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -539.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405407 (E_RNA) where: Base-Base interactions energy: -359.777 where: short stacking energy: -185.810 Base-Backbone interact. energy: -0.191 local terms energy: -179.438057 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -48.560 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -515.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.261919 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.844 local terms energy: -160.862623 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.004 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -530.611791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.652429 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.163 local terms energy: -177.226107 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -53.198 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -507.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.529011 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.051 local terms energy: -176.214097 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.177 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: 21 Temperature: 1.100000 Total energy: -431.620765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.620765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630703 (E_RNA) where: Base-Base interactions energy: -301.519 where: short stacking energy: -132.334 Base-Backbone interact. energy: 0.856 local terms energy: -130.967099 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -31.257 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -454.859857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.859857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.866149 (E_RNA) where: Base-Base interactions energy: -307.967 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.236 local terms energy: -146.662963 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.059 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -354.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.428185 (E_RNA) where: Base-Base interactions energy: -218.193 where: short stacking energy: -107.815 Base-Backbone interact. energy: -1.229 local terms energy: -135.006015 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -27.288 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -379.238933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293729 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.378 local terms energy: -126.901941 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -19.086 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -326.928515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.092643 (E_RNA) where: Base-Base interactions energy: -206.690 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.874 local terms energy: -119.528801 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -15.569 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: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -294.794002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.794002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.131632 (E_RNA) where: Base-Base interactions energy: -173.872 where: short stacking energy: -83.371 Base-Backbone interact. energy: -1.483 local terms energy: -119.777533 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -15.082 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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -542.286998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.286998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328284 (E_RNA) where: Base-Base interactions energy: -370.951 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.053 local terms energy: -171.324410 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -44.940 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -530.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.974756 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.014 local terms energy: -171.494638 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.137 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -548.088204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184350 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.370 local terms energy: -174.839266 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.369 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: 22 Temperature: 1.050000 Total energy: -522.026026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.087369 (E_RNA) where: Base-Base interactions energy: -347.387 where: short stacking energy: -168.982 Base-Backbone interact. energy: -2.264 local terms energy: -172.436465 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -49.480 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -461.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.112933 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.356 local terms energy: -157.611680 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -457.361476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409364 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.427 local terms energy: -145.046643 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -34.930 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -390.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.280491 (E_RNA) where: Base-Base interactions energy: -255.832 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.387 local terms energy: -135.061614 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -33.056 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -368.011046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.096958 (E_RNA) where: Base-Base interactions energy: -244.433 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.492 local terms energy: -123.171589 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -27.998 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -325.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.700120 (E_RNA) where: Base-Base interactions energy: -204.857 where: short stacking energy: -92.885 Base-Backbone interact. energy: 2.091 local terms energy: -122.933818 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -20.346 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -308.938446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.938446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.033361 (E_RNA) where: Base-Base interactions energy: -195.248 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.448 local terms energy: -113.336770 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -17.992 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: 23 Temperature: 0.900000 Total energy: -544.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.149999 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -163.155 Base-Backbone interact. energy: -1.379 local terms energy: -175.714346 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -47.439 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -569.544352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595124 (E_RNA) where: Base-Base interactions energy: -382.454 where: short stacking energy: -183.553 Base-Backbone interact. energy: -0.440 local terms energy: -186.701225 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -52.767 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -522.536568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.536568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544735 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.403 local terms energy: -176.450249 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.217 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: 23 Temperature: 1.050000 Total energy: -517.378839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.378839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389185 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.021 local terms energy: -170.378746 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.502 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -491.353442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543350 (E_RNA) where: Base-Base interactions energy: -338.857 where: short stacking energy: -151.106 Base-Backbone interact. energy: 1.540 local terms energy: -154.227057 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -40.177 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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -432.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.233532 (E_RNA) where: Base-Base interactions energy: -287.735 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.483 local terms energy: -144.015723 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.210 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -389.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.929559 (E_RNA) where: Base-Base interactions energy: -254.154 where: short stacking energy: -117.486 Base-Backbone interact. energy: 2.377 local terms energy: -138.152629 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -21.980 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -356.128742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.128742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.195862 (E_RNA) where: Base-Base interactions energy: -239.205 where: short stacking energy: -102.263 Base-Backbone interact. energy: 0.426 local terms energy: -117.416610 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -15.490 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -310.798315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.798315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.159094 (E_RNA) where: Base-Base interactions energy: -205.493 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.783 local terms energy: -104.882934 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -9.760 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -306.050938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.050938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499157 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.726 local terms energy: -126.330624 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -18.561 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: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -542.459607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.545878 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.816 local terms energy: -178.552165 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -43.628 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -546.718238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796058 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.152 local terms energy: -157.620307 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -42.966 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: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -535.200129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.200129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200129 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.999 local terms energy: -177.591089 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.597334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.597334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.702637 (E_RNA) where: Base-Base interactions energy: -339.943 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.100 local terms energy: -180.659787 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.947 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -468.556701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.556701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.782803 (E_RNA) where: Base-Base interactions energy: -311.738 where: short stacking energy: -145.194 Base-Backbone interact. energy: -2.178 local terms energy: -154.866877 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.509 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -442.746153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.746153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782661 (E_RNA) where: Base-Base interactions energy: -299.564 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.889 local terms energy: -142.328999 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -32.564 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -420.443847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.443847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.596586 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.822 local terms energy: -148.377107 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -29.611 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -353.897710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.897710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.109162 (E_RNA) where: Base-Base interactions energy: -214.443 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.417 local terms energy: -140.248711 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 1.211 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -326.762570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.762570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.242715 (E_RNA) where: Base-Base interactions energy: -197.124 where: short stacking energy: -92.668 Base-Backbone interact. energy: -2.226 local terms energy: -127.892465 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -27.024 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -337.521266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.521266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666318 (E_RNA) where: Base-Base interactions energy: -205.602 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.798 local terms energy: -131.266670 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -19.957 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -553.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685046 (E_RNA) where: Base-Base interactions energy: -375.344 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.410 local terms energy: -177.931877 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.800 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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.210291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.221355 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.323 local terms energy: -177.897403 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -50.502 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -521.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253122 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.276 local terms energy: -175.719684 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -505.424533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.424533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.447777 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.338 local terms energy: -161.461397 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.671 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.756167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806499 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.025 local terms energy: -177.500061 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -52.994 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -469.183464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.183464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.409915 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.616 local terms energy: -147.741019 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -33.118 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -402.331496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.331496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.510047 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.641 local terms energy: -142.788857 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -23.851 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -352.637763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.907767 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.728 local terms energy: -134.251589 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -22.702 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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -338.385503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.385503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807320 (E_RNA) where: Base-Base interactions energy: -213.646 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.093 local terms energy: -125.068116 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -19.523 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -319.071003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.071003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193237 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -98.506 Base-Backbone interact. energy: -0.364 local terms energy: -119.712855 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -13.371 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: 26 Temperature: 0.900000 Total energy: -567.401944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403066 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -187.584 Base-Backbone interact. energy: -0.608 local terms energy: -183.269858 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.738 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -538.796680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.022533 (E_RNA) where: Base-Base interactions energy: -359.047 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.113 local terms energy: -179.862363 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -52.606 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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -534.541357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.541357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675217 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.337 local terms energy: -174.781808 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.344 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -502.888909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.888909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.906812 (E_RNA) where: Base-Base interactions energy: -346.364 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.470 local terms energy: -156.072724 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -35.858 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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -490.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199864 (E_RNA) where: Base-Base interactions energy: -326.200 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.135 local terms energy: -163.864162 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -47.693 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: 26 Temperature: 1.150000 Total energy: -450.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.941937 (E_RNA) where: Base-Base interactions energy: -292.594 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.194 local terms energy: -158.154289 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -39.717 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -436.922539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.922539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.930281 (E_RNA) where: Base-Base interactions energy: -286.420 where: short stacking energy: -135.466 Base-Backbone interact. energy: 0.200 local terms energy: -150.710984 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.375 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -363.978697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.978697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048147 (E_RNA) where: Base-Base interactions energy: -223.894 where: short stacking energy: -108.998 Base-Backbone interact. energy: 0.307 local terms energy: -140.461400 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -25.636 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: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -337.240023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.240023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.398458 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.431 local terms energy: -118.639680 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -23.150 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: 26 Temperature: 1.350000 Total energy: -339.497713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.497713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824995 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.202 local terms energy: -129.146356 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -25.272 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -553.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876543 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -173.961 Base-Backbone interact. energy: -0.088 local terms energy: -182.533660 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.730 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.489044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.489044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537775 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.064 local terms energy: -170.921730 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -45.624 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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -527.243195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325775 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.021 local terms energy: -175.739842 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.720 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -502.826178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911830 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -163.031 Base-Backbone interact. energy: 0.763 local terms energy: -167.524723 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -40.787 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: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -487.643068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705126 (E_RNA) where: Base-Base interactions energy: -329.182 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.071 local terms energy: -158.452821 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -47.607 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -438.098354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.098354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.123317 (E_RNA) where: Base-Base interactions energy: -277.252 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.168 local terms energy: -160.703054 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -35.856 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -460.045089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.045089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.252848 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.499 local terms energy: -157.007386 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -42.750 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -366.471456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747037 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.939 local terms energy: -123.012935 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -26.132 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -358.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.957707 (E_RNA) where: Base-Base interactions energy: -224.946 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.171 local terms energy: -133.840548 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -24.060 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: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -341.763668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.763668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.763668 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -104.055 Base-Backbone interact. energy: 1.205 local terms energy: -131.036340 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -570.872167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992211 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -187.803 Base-Backbone interact. energy: -0.498 local terms energy: -183.992844 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -50.212 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -550.955845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956622 (E_RNA) where: Base-Base interactions energy: -372.067 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.993 local terms energy: -177.897115 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.758 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -503.242991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302212 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.142 local terms energy: -161.733233 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -39.386 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -532.483166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.506419 (E_RNA) where: Base-Base interactions energy: -360.780 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.256 local terms energy: -171.470593 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -55.991 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: 28 Temperature: 1.100000 Total energy: -475.535925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.535925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679116 (E_RNA) where: Base-Base interactions energy: -322.607 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.898 local terms energy: -152.173516 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -37.804 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -479.154907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170487 (E_RNA) where: Base-Base interactions energy: -317.759 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.724 local terms energy: -160.687242 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -45.188 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.333955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.333955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520916 (E_RNA) where: Base-Base interactions energy: -303.163 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.711 local terms energy: -139.646240 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -38.943 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: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -352.929576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.929576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.032645 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.533 local terms energy: -128.688739 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -24.300 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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -315.117986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.117986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.150984 (E_RNA) where: Base-Base interactions energy: -203.087 where: short stacking energy: -90.534 Base-Backbone interact. energy: 1.631 local terms energy: -113.694214 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -13.492 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -355.756530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.756530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819228 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -98.960 Base-Backbone interact. energy: -1.259 local terms energy: -126.474089 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -21.562 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -564.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125672 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -170.479 Base-Backbone interact. energy: -1.562 local terms energy: -184.488933 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -530.050217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101676 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.173 local terms energy: -177.608562 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -46.092 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: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -502.545669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.545669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.598160 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.341 local terms energy: -162.890593 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.639 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -507.571176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.670007 (E_RNA) where: Base-Base interactions energy: -338.162 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.393 local terms energy: -169.114846 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.258 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -480.839771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.077478 (E_RNA) where: Base-Base interactions energy: -319.803 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.071 local terms energy: -161.202649 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -39.354 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -461.588846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760814 (E_RNA) where: Base-Base interactions energy: -298.120 where: short stacking energy: -137.753 Base-Backbone interact. energy: -0.188 local terms energy: -163.452165 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.888 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -415.822384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.822384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.893215 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.632 local terms energy: -138.432282 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -27.820 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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -371.189893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053240 (E_RNA) where: Base-Base interactions energy: -237.494 where: short stacking energy: -113.999 Base-Backbone interact. energy: 0.084 local terms energy: -134.643802 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.088 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -308.914703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.914703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.921874 (E_RNA) where: Base-Base interactions energy: -194.825 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.389 local terms energy: -113.707494 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -12.252 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -320.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844281 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -94.571 Base-Backbone interact. energy: -0.214 local terms energy: -124.465620 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -23.136 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -574.941863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941983 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.178 local terms energy: -175.632054 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -533.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987328 (E_RNA) where: Base-Base interactions energy: -349.318 where: short stacking energy: -178.590 Base-Backbone interact. energy: -0.035 local terms energy: -184.634116 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -54.292 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -498.053909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053909 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.741 local terms energy: -161.919598 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -505.267131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268249 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.112 local terms energy: -165.326259 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -47.649 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: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -506.914200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.914200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936487 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.752 local terms energy: -171.735511 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -40.219 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -445.459714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.459714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530230 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.650 local terms energy: -156.748080 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -38.568 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -361.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.589909 (E_RNA) where: Base-Base interactions energy: -224.015 where: short stacking energy: -103.918 Base-Backbone interact. energy: -0.350 local terms energy: -137.224917 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -398.013223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.013223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.287094 (E_RNA) where: Base-Base interactions energy: -267.420 where: short stacking energy: -125.252 Base-Backbone interact. energy: 0.087 local terms energy: -130.953744 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -28.024 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: 30 Temperature: 1.300000 Total energy: -359.875575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.875575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.946889 (E_RNA) where: Base-Base interactions energy: -238.273 where: short stacking energy: -117.574 Base-Backbone interact. energy: 0.029 local terms energy: -121.702722 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -28.213 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -306.014546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.014546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.064257 (E_RNA) where: Base-Base interactions energy: -196.951 where: short stacking energy: -77.907 Base-Backbone interact. energy: 5.342 local terms energy: -114.455548 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -9.098 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: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -564.843802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843802 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.095 local terms energy: -177.289702 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -531.493457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.493457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625817 (E_RNA) where: Base-Base interactions energy: -350.763 where: short stacking energy: -180.163 Base-Backbone interact. energy: -0.359 local terms energy: -180.504127 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.146 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -499.025393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.025393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.112624 (E_RNA) where: Base-Base interactions energy: -334.487 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.080 local terms energy: -164.545011 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.994 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -513.659914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.659914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.852061 (E_RNA) where: Base-Base interactions energy: -341.169 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.435 local terms energy: -172.247408 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -45.499 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -491.277200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332004 (E_RNA) where: Base-Base interactions energy: -325.932 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.028 local terms energy: -165.371961 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -47.631 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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -459.073539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.073539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.157440 (E_RNA) where: Base-Base interactions energy: -298.614 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.246 local terms energy: -160.297864 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -32.788 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -381.052417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.162202 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.868 local terms energy: -132.099918 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -33.047 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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -383.198353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416100 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.165 local terms energy: -130.488551 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -21.984 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -358.176716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.176716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.762540 (E_RNA) where: Base-Base interactions energy: -224.702 where: short stacking energy: -104.258 Base-Backbone interact. energy: -1.448 local terms energy: -132.612248 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -332.176638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.176638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.487618 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -97.002 Base-Backbone interact. energy: -0.422 local terms energy: -123.688431 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -21.522 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -562.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021640 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -178.995 Base-Backbone interact. energy: -0.144 local terms energy: -180.542409 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.744 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: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -542.255262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260549 (E_RNA) where: Base-Base interactions energy: -365.619 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.065 local terms energy: -176.576261 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -51.166 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -537.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120697 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -171.568 Base-Backbone interact. energy: -1.185 local terms energy: -167.087631 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -49.285 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -490.093359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.093359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093359 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.021 local terms energy: -164.552756 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -477.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.839722 (E_RNA) where: Base-Base interactions energy: -322.353 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.191 local terms energy: -155.295388 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -44.968 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -452.415584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.622980 (E_RNA) where: Base-Base interactions energy: -300.518 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.344 local terms energy: -151.761526 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -31.442 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: 32 Temperature: 1.200000 Total energy: -386.379928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.379928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405055 (E_RNA) where: Base-Base interactions energy: -242.701 where: short stacking energy: -124.947 Base-Backbone interact. energy: 1.108 local terms energy: -144.812086 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -25.039 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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -374.349520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.349520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361127 (E_RNA) where: Base-Base interactions energy: -252.750 where: short stacking energy: -119.089 Base-Backbone interact. energy: -0.522 local terms energy: -121.089287 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -29.223 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -396.771925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.771925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793432 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -116.406 Base-Backbone interact. energy: -1.113 local terms energy: -133.610948 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.490 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -300.509837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.509837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.572214 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.914 local terms energy: -116.760614 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -14.916 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -568.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988373 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -180.827 Base-Backbone interact. energy: -0.929 local terms energy: -188.473961 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -53.119 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -552.548585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711207 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.633 local terms energy: -188.410013 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -53.400 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.970372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.970372 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.874 local terms energy: -175.820504 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -496.776719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.808986 (E_RNA) where: Base-Base interactions energy: -338.469 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.568 local terms energy: -157.772866 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -44.954 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: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -458.040253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.040253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.154147 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -134.861 Base-Backbone interact. energy: 1.049 local terms energy: -147.312798 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -34.545 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: 33 Temperature: 1.150000 Total energy: -465.485572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.485572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.760116 (E_RNA) where: Base-Base interactions energy: -316.912 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.274 local terms energy: -148.573991 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -35.462 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -377.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547591 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.803 local terms energy: -136.009120 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -27.764 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -426.453199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.453199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.613902 (E_RNA) where: Base-Base interactions energy: -285.964 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.208 local terms energy: -140.442200 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -36.264 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -357.952946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007279 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -96.195 Base-Backbone interact. energy: -0.679 local terms energy: -133.437462 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -23.814 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -295.543548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.543548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.115178 (E_RNA) where: Base-Base interactions energy: -181.338 where: short stacking energy: -87.885 Base-Backbone interact. energy: -1.118 local terms energy: -113.659804 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. 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: -564.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603053 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -163.819 Base-Backbone interact. energy: -1.271 local terms energy: -180.371325 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -49.352 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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -553.447970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447970 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -172.270 Base-Backbone interact. energy: 0.126 local terms energy: -184.034133 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -532.167095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206443 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.032 local terms energy: -178.009132 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -52.092 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: 34 Temperature: 1.050000 Total energy: -508.202602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413593 (E_RNA) where: Base-Base interactions energy: -336.297 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.659 local terms energy: -171.457920 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -44.959 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -479.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.660889 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.615 local terms energy: -156.843358 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.614 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -434.717832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.717832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.086626 (E_RNA) where: Base-Base interactions energy: -277.084 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.980 local terms energy: -157.022700 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -41.687 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -423.550759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.550759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.807311 (E_RNA) where: Base-Base interactions energy: -273.825 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.409 local terms energy: -149.573349 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -30.383 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -336.620790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.677283 (E_RNA) where: Base-Base interactions energy: -214.072 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.312 local terms energy: -122.293259 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -13.056 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -333.409411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.409411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.603347 (E_RNA) where: Base-Base interactions energy: -219.898 where: short stacking energy: -91.146 Base-Backbone interact. energy: -1.031 local terms energy: -112.674707 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -19.945 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -312.373273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.499101 (E_RNA) where: Base-Base interactions energy: -194.073 where: short stacking energy: -97.802 Base-Backbone interact. energy: 0.479 local terms energy: -118.905518 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -18.056 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -553.946012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949833 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.453 local terms energy: -189.215546 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.626 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -542.876778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999292 (E_RNA) where: Base-Base interactions energy: -360.429 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.581 local terms energy: -181.989071 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -50.282 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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -540.491220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.491220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580222 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.516 local terms energy: -172.161608 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.404 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -509.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.043938 (E_RNA) where: Base-Base interactions energy: -347.029 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.822 local terms energy: -161.193397 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -43.018 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -464.955833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.955833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.955833 (E_RNA) where: Base-Base interactions energy: -306.393 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.462 local terms energy: -158.100781 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -435.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490248 (E_RNA) where: Base-Base interactions energy: -282.901 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.690 local terms energy: -151.899466 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -29.851 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -396.887518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.887518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.064985 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -108.017 Base-Backbone interact. energy: -1.211 local terms energy: -146.587081 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -23.875 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: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -357.787277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.787277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856246 (E_RNA) where: Base-Base interactions energy: -218.213 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.714 local terms energy: -138.929102 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -24.354 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -326.863435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.863435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.996178 (E_RNA) where: Base-Base interactions energy: -201.275 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.362 local terms energy: -125.359414 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -16.679 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -320.145488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.145488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.217468 (E_RNA) where: Base-Base interactions energy: -202.924 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.650 local terms energy: -116.643601 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -14.641 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -574.911691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936589 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.754 local terms energy: -183.615530 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.621 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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -553.634341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810656 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -183.129 Base-Backbone interact. energy: -1.146 local terms energy: -179.705891 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -54.586 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.396234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770842 (E_RNA) where: Base-Base interactions energy: -365.466 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.774 local terms energy: -176.531277 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -44.728 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -508.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146165 (E_RNA) where: Base-Base interactions energy: -348.294 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.331 local terms energy: -159.520961 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -44.216 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -457.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534395 (E_RNA) where: Base-Base interactions energy: -293.849 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.862 local terms energy: -162.823760 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -41.380 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -458.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.648684 (E_RNA) where: Base-Base interactions energy: -310.241 where: short stacking energy: -136.713 Base-Backbone interact. energy: 0.119 local terms energy: -148.526081 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -36.776 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -432.929050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.929050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070938 (E_RNA) where: Base-Base interactions energy: -286.012 where: short stacking energy: -145.756 Base-Backbone interact. energy: 1.227 local terms energy: -148.285335 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -41.823 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -361.684855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.684855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821504 (E_RNA) where: Base-Base interactions energy: -219.099 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.135 local terms energy: -142.587557 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -25.538 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: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -345.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.994312 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -103.384 Base-Backbone interact. energy: -1.193 local terms energy: -126.312618 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -18.730 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -306.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.014727 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.334 local terms energy: -106.598555 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -17.539 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: 37 Temperature: 0.900000 Total energy: -584.138011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285502 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -169.790 Base-Backbone interact. energy: 1.359 local terms energy: -187.737188 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.860 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -550.315769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.315769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382732 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.924 local terms energy: -182.248422 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -44.724 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -540.561757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561757 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.521 local terms energy: -175.936643 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -503.723019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.723019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111626 (E_RNA) where: Base-Base interactions energy: -338.262 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.837 local terms energy: -165.013124 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.962 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -447.221196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.239103 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.318 local terms energy: -156.964111 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -35.116 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: 37 Temperature: 1.150000 Total energy: -461.976932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191113 (E_RNA) where: Base-Base interactions energy: -295.378 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.333 local terms energy: -166.480368 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -47.252 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: 37 Temperature: 1.200000 Total energy: -420.408506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.408506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.548083 (E_RNA) where: Base-Base interactions energy: -276.344 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.503 local terms energy: -143.700885 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -37.401 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -370.450634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.450634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.579143 (E_RNA) where: Base-Base interactions energy: -236.231 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.460 local terms energy: -133.888082 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -30.571 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: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -342.473667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.749531 (E_RNA) where: Base-Base interactions energy: -207.780 where: short stacking energy: -96.432 Base-Backbone interact. energy: -0.220 local terms energy: -134.749529 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -27.808 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -304.421165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.421165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.668985 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.757 local terms energy: -112.868587 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -16.201 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -571.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.663725 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -176.671 Base-Backbone interact. energy: -1.299 local terms energy: -177.641685 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.254 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -545.086596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.086596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262007 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -184.591 Base-Backbone interact. energy: -0.466 local terms energy: -193.006159 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -58.452 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -533.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003076 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.143 local terms energy: -176.334562 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -45.595 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.612612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.612612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.724300 (E_RNA) where: Base-Base interactions energy: -364.446 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.481 local terms energy: -158.797442 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.600 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -451.334861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.334861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.394976 (E_RNA) where: Base-Base interactions energy: -297.481 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.219 local terms energy: -153.695074 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -41.076 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: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -485.250673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.256197 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.991 local terms energy: -150.282528 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -43.307 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -356.758736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.758736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893746 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.650 local terms energy: -134.011767 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -22.545 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -404.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.949747 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -126.279 Base-Backbone interact. energy: -0.190 local terms energy: -138.268248 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -32.480 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -322.253710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.253710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295643 (E_RNA) where: Base-Base interactions energy: -202.267 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.696 local terms energy: -119.332614 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -15.932 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -331.684414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.925209 (E_RNA) where: Base-Base interactions energy: -208.641 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.707 local terms energy: -122.577628 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -19.973 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -574.648306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.723133 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.760 local terms energy: -176.237998 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -44.538 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -552.033475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042495 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.314 local terms energy: -167.082382 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.862 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: 39 Temperature: 1.000000 Total energy: -531.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406612 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -178.211 Base-Backbone interact. energy: -0.590 local terms energy: -175.020217 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.370 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -490.954016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966909 (E_RNA) where: Base-Base interactions energy: -324.120 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.154 local terms energy: -166.692707 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -41.644 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -474.352551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.433750 (E_RNA) where: Base-Base interactions energy: -324.188 where: short stacking energy: -150.398 Base-Backbone interact. energy: -1.538 local terms energy: -148.707832 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -42.192 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: 39 Temperature: 1.150000 Total energy: -458.667891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.667891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.848969 (E_RNA) where: Base-Base interactions energy: -311.898 where: short stacking energy: -145.936 Base-Backbone interact. energy: -1.039 local terms energy: -145.911897 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.788 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -348.578441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.767125 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -112.291 Base-Backbone interact. energy: -0.718 local terms energy: -126.551322 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -27.928 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -390.436576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.533692 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -128.529 Base-Backbone interact. energy: 0.418 local terms energy: -133.159438 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -30.298 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -322.201999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.201999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.256920 (E_RNA) where: Base-Base interactions energy: -203.119 where: short stacking energy: -89.524 Base-Backbone interact. energy: -0.794 local terms energy: -118.344020 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -18.325 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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -317.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057886 (E_RNA) where: Base-Base interactions energy: -196.102 where: short stacking energy: -101.541 Base-Backbone interact. energy: 1.152 local terms energy: -122.107692 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -24.327 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -562.738983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873048 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -179.057 Base-Backbone interact. energy: 0.238 local terms energy: -186.668839 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -51.497 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -562.571919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595119 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -168.871 Base-Backbone interact. energy: 0.935 local terms energy: -176.139949 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.330 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -495.460303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.460303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631748 (E_RNA) where: Base-Base interactions energy: -330.695 where: short stacking energy: -160.401 Base-Backbone interact. energy: -1.480 local terms energy: -163.456006 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -41.053 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -516.365427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365427 (E_RNA) where: Base-Base interactions energy: -347.447 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.168 local terms energy: -168.750018 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -484.474793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.474793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.485019 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -161.773 Base-Backbone interact. energy: 0.529 local terms energy: -157.738865 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -44.707 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -481.001235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.009752 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.923 local terms energy: -165.932829 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -43.929 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -375.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.769178 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -124.955 Base-Backbone interact. energy: 0.360 local terms energy: -126.440391 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -26.936 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -369.007002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.007002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366831 (E_RNA) where: Base-Base interactions energy: -237.091 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.300 local terms energy: -131.975113 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -24.379 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: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -317.608348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.789681 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -91.992 Base-Backbone interact. energy: -1.286 local terms energy: -124.605579 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -19.700 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -302.030301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.030301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.068267 (E_RNA) where: Base-Base interactions energy: -198.426 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.206 local terms energy: -103.436478 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -23.363 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -556.491550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528314 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.948 local terms energy: -177.640788 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -45.205 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: 41 Temperature: 0.950000 Total energy: -574.614754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630612 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.428 local terms energy: -185.639131 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.131 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -507.486241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.486241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.855432 (E_RNA) where: Base-Base interactions energy: -346.105 where: short stacking energy: -184.117 Base-Backbone interact. energy: 1.537 local terms energy: -163.287917 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -47.573 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -499.240859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254123 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.241 local terms energy: -169.848036 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -43.834 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -486.841574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.877499 (E_RNA) where: Base-Base interactions energy: -325.007 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.647 local terms energy: -161.223303 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.701 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -488.918209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.918209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.957085 (E_RNA) where: Base-Base interactions energy: -326.125 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.581 local terms energy: -162.250723 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -47.152 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -379.125158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.125158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.277679 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.514 local terms energy: -142.754670 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -28.069 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: 41 Temperature: 1.250000 Total energy: -337.250643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.359356 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.391 local terms energy: -135.779826 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -23.322 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -334.237223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.237223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.555062 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.318 local terms energy: -132.122765 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -19.724 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -320.798833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.867621 (E_RNA) where: Base-Base interactions energy: -193.058 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.293 local terms energy: -127.517117 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -25.530 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -581.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423175 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -181.984 Base-Backbone interact. energy: -0.266 local terms energy: -182.922717 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -49.408 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -546.635128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635128 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.543 local terms energy: -172.618871 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -516.838529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.838529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855588 (E_RNA) where: Base-Base interactions energy: -331.461 where: short stacking energy: -159.187 Base-Backbone interact. energy: 0.072 local terms energy: -185.466944 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.103 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -507.523909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.523909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722414 (E_RNA) where: Base-Base interactions energy: -333.696 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.008 local terms energy: -174.018659 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.861 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -496.051448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.051448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098046 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -156.282 Base-Backbone interact. energy: -1.414 local terms energy: -171.656580 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -42.185 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -484.988478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.988478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032497 (E_RNA) where: Base-Base interactions energy: -324.534 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.739 local terms energy: -159.759386 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -45.831 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -376.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.330849 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -114.283 Base-Backbone interact. energy: 0.205 local terms energy: -134.698347 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -26.136 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -349.294742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.459994 (E_RNA) where: Base-Base interactions energy: -228.993 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.816 local terms energy: -119.651629 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -21.491 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -329.145509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.145509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473599 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.033 local terms energy: -136.454825 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -21.138 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -312.649728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797590 (E_RNA) where: Base-Base interactions energy: -190.075 where: short stacking energy: -86.628 Base-Backbone interact. energy: 1.034 local terms energy: -123.756613 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -23.162 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -580.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801204 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -166.300 Base-Backbone interact. energy: 0.888 local terms energy: -181.043458 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -46.244 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -551.559482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621501 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.237 local terms energy: -170.488921 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -44.146 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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -515.030223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.030223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242495 (E_RNA) where: Base-Base interactions energy: -338.834 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.350 local terms energy: -176.059348 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.735 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -510.320795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.418901 (E_RNA) where: Base-Base interactions energy: -347.229 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.852 local terms energy: -162.338008 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.452 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: 43 Temperature: 1.100000 Total energy: -489.317084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567309 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.523 local terms energy: -162.549088 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.673 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -474.669602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.669602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.786102 (E_RNA) where: Base-Base interactions energy: -315.879 where: short stacking energy: -148.953 Base-Backbone interact. energy: -0.065 local terms energy: -158.842813 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -38.536 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: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -371.495304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.495304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.767105 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -117.421 Base-Backbone interact. energy: 0.780 local terms energy: -130.903213 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -29.287 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -342.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.686306 (E_RNA) where: Base-Base interactions energy: -217.064 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.065 local terms energy: -125.557775 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -22.302 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -315.323866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.323866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.471759 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -101.673 Base-Backbone interact. energy: -1.041 local terms energy: -109.104619 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -22.621 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -334.280142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.280142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.409063 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -99.017 Base-Backbone interact. energy: -1.104 local terms energy: -129.259041 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -19.317 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: 44 Temperature: 0.900000 Total energy: -569.135924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289091 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.874 local terms energy: -175.087703 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -53.952 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.922118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989896 (E_RNA) where: Base-Base interactions energy: -371.112 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.350 local terms energy: -178.528490 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.467 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: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -515.800445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.800445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832087 (E_RNA) where: Base-Base interactions energy: -344.646 where: short stacking energy: -176.772 Base-Backbone interact. energy: -0.084 local terms energy: -171.102096 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -46.218 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: 44 Temperature: 1.050000 Total energy: -504.075563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.075563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.098091 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.463 local terms energy: -169.815467 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.150 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -462.405568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.634046 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -145.152 Base-Backbone interact. energy: -1.035 local terms energy: -162.271241 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -37.975 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -489.802927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.802927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093112 (E_RNA) where: Base-Base interactions energy: -331.163 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.254 local terms energy: -158.676241 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.978 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: 44 Temperature: 1.200000 Total energy: -358.718317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.718317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958183 (E_RNA) where: Base-Base interactions energy: -226.597 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.326 local terms energy: -132.035376 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -24.585 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -334.934315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192567 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.298 local terms energy: -129.786831 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -26.086 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -340.343512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.343512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.487774 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -107.049 Base-Backbone interact. energy: 0.260 local terms energy: -122.513020 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -24.921 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -335.050318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.050318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.140237 (E_RNA) where: Base-Base interactions energy: -210.672 where: short stacking energy: -94.007 Base-Backbone interact. energy: -0.316 local terms energy: -124.152260 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -30.673 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: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.838173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893837 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -182.607 Base-Backbone interact. energy: 0.445 local terms energy: -172.512315 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -51.014 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -551.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355923 (E_RNA) where: Base-Base interactions energy: -376.652 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.061 local terms energy: -174.643553 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -53.376 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: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -505.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033770 (E_RNA) where: Base-Base interactions energy: -324.677 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.579 local terms energy: -180.778409 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -44.575 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -488.786471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786471 (E_RNA) where: Base-Base interactions energy: -331.765 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.537 local terms energy: -156.484818 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -487.098539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.098539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.152352 (E_RNA) where: Base-Base interactions energy: -322.949 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.358 local terms energy: -163.845587 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -43.407 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: 45 Temperature: 1.150000 Total energy: -490.902606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933914 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.588 local terms energy: -149.173237 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -43.952 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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -373.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783196 (E_RNA) where: Base-Base interactions energy: -236.172 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.223 local terms energy: -137.388773 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -27.531 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -338.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.957881 (E_RNA) where: Base-Base interactions energy: -217.089 where: short stacking energy: -110.601 Base-Backbone interact. energy: -1.228 local terms energy: -120.640723 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -26.916 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: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -344.382078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.522481 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -104.214 Base-Backbone interact. energy: -1.281 local terms energy: -121.815475 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -19.740 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -354.345779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.345779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045005 (E_RNA) where: Base-Base interactions energy: -227.076 where: short stacking energy: -102.790 Base-Backbone interact. energy: -0.101 local terms energy: -127.868392 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -27.864 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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -565.162435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.162435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.215556 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.179 local terms energy: -184.363836 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.213 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -558.460257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.533818 (E_RNA) where: Base-Base interactions energy: -382.490 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.025 local terms energy: -176.018291 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.674 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -489.646468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.646468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.139521 (E_RNA) where: Base-Base interactions energy: -316.936 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.152 local terms energy: -173.052244 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -39.268 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -506.339263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379972 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.436 local terms energy: -173.854083 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -40.745 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -476.874471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.874471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874471 (E_RNA) where: Base-Base interactions energy: -315.073 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.512 local terms energy: -161.289544 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -476.579380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.579380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776730 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.027 local terms energy: -161.832230 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -46.012 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -365.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.090607 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.422 local terms energy: -139.090608 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -23.217 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -350.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034007 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -108.083 Base-Backbone interact. energy: -0.247 local terms energy: -131.652150 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -20.875 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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -350.620009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.895868 (E_RNA) where: Base-Base interactions energy: -223.422 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.217 local terms energy: -127.256613 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -20.123 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -319.884764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.884764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.215531 (E_RNA) where: Base-Base interactions energy: -198.785 where: short stacking energy: -107.138 Base-Backbone interact. energy: -2.064 local terms energy: -119.366638 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -20.444 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -563.911988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977696 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -164.268 Base-Backbone interact. energy: -1.074 local terms energy: -178.918567 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -46.655 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: 47 Temperature: 0.950000 Total energy: -551.318266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401755 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.369 local terms energy: -174.625442 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -47.396 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -516.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995161 (E_RNA) where: Base-Base interactions energy: -341.754 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.764 local terms energy: -174.476608 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.015 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -505.261239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268519 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.356 local terms energy: -166.601960 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -46.022 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -457.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688093 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.465 local terms energy: -157.548721 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -40.613 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -435.838739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877832 (E_RNA) where: Base-Base interactions energy: -282.316 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.164 local terms energy: -153.397867 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -39.656 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -334.950173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.292376 (E_RNA) where: Base-Base interactions energy: -208.954 where: short stacking energy: -99.877 Base-Backbone interact. energy: 0.690 local terms energy: -127.029001 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -21.804 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -344.785271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.785271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.927562 (E_RNA) where: Base-Base interactions energy: -220.174 where: short stacking energy: -95.793 Base-Backbone interact. energy: 1.036 local terms energy: -125.789582 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -14.648 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -328.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.655283 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.321 local terms energy: -121.694849 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -13.967 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -310.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494051 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -76.776 Base-Backbone interact. energy: 1.548 local terms energy: -112.356226 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -6.598 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: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -568.945891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127014 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -177.333 Base-Backbone interact. energy: -0.105 local terms energy: -185.168278 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -53.960 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -559.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808943 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.406 local terms energy: -164.690452 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.770 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -519.700827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.700827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.819391 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.034 local terms energy: -170.362024 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.334 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -518.758635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892846 (E_RNA) where: Base-Base interactions energy: -346.848 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.258 local terms energy: -171.786880 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.131 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -471.739129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.739129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956179 (E_RNA) where: Base-Base interactions energy: -294.907 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.123 local terms energy: -176.925810 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.787 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: 48 Temperature: 1.150000 Total energy: -444.272393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.308082 (E_RNA) where: Base-Base interactions energy: -279.394 where: short stacking energy: -141.211 Base-Backbone interact. energy: -0.504 local terms energy: -164.410274 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -39.771 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -362.768511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.768511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.897312 (E_RNA) where: Base-Base interactions energy: -236.025 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.506 local terms energy: -126.365528 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -28.592 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -343.656734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.862614 (E_RNA) where: Base-Base interactions energy: -215.849 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.604 local terms energy: -127.410019 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -19.729 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -337.854754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.854754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067673 (E_RNA) where: Base-Base interactions energy: -204.962 where: short stacking energy: -102.269 Base-Backbone interact. energy: 7.156 local terms energy: -140.261249 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -20.595 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: 48 Temperature: 1.350000 Total energy: -299.186129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.186129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.191671 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -88.123 Base-Backbone interact. energy: -2.300 local terms energy: -96.124692 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -13.072 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -581.044075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.044075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.044075 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -182.732 Base-Backbone interact. energy: -2.649 local terms energy: -183.458166 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -560.767840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.767840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.851571 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.636 local terms energy: -182.424791 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -46.611 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -532.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.003472 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.043 local terms energy: -166.469603 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -53.805 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -506.543030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.543030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632573 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -159.738 Base-Backbone interact. energy: -1.879 local terms energy: -170.826365 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -43.484 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -463.067894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135217 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -150.664 Base-Backbone interact. energy: 1.431 local terms energy: -148.425719 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -39.249 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -445.704804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.704804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.839191 (E_RNA) where: Base-Base interactions energy: -307.454 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.726 local terms energy: -137.659019 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.385 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -354.341225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.341225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.552520 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.834 local terms energy: -134.891012 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -24.605 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -364.234159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.234159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.267070 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.444 local terms energy: -128.252124 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -30.825 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: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -346.342375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367910 (E_RNA) where: Base-Base interactions energy: -231.371 where: short stacking energy: -112.022 Base-Backbone interact. energy: 1.723 local terms energy: -116.720504 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -26.433 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -378.177114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.177114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.245923 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.872 local terms energy: -110.413103 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -29.737 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: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -548.716067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792199 (E_RNA) where: Base-Base interactions energy: -372.469 where: short stacking energy: -174.932 Base-Backbone interact. energy: 0.610 local terms energy: -176.932940 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.308 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: 50 Temperature: 0.950000 Total energy: -557.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288338 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -176.600 Base-Backbone interact. energy: -1.760 local terms energy: -168.968732 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -54.461 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: 50 Temperature: 1.000000 Total energy: -530.431026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.431026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.463110 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.208 local terms energy: -175.712252 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -53.151 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -514.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.955117 (E_RNA) where: Base-Base interactions energy: -339.414 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.003 local terms energy: -175.538163 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -52.962 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -466.225063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.225063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.276769 (E_RNA) where: Base-Base interactions energy: -311.366 where: short stacking energy: -139.936 Base-Backbone interact. energy: -0.386 local terms energy: -154.524217 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -37.535 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: 50 Temperature: 1.150000 Total energy: -460.115169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.115169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.269936 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.182 local terms energy: -150.571278 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -36.037 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -369.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.847703 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.978 local terms energy: -131.025947 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -27.325 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -319.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.035174 (E_RNA) where: Base-Base interactions energy: -201.075 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.537 local terms energy: -118.423300 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -13.644 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -387.648528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.663517 (E_RNA) where: Base-Base interactions energy: -261.375 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.425 local terms energy: -125.863707 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.456 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: 50 Temperature: 1.350000 Total energy: -363.579912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.579912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.914549 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.176 local terms energy: -139.995021 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.276 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: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -583.736737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.736737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818732 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.336 local terms energy: -182.502545 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.665 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -528.215950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.215950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244009 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.323 local terms energy: -177.472699 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -45.769 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: 51 Temperature: 1.000000 Total energy: -536.771411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797636 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -158.947 Base-Backbone interact. energy: -1.233 local terms energy: -168.140670 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.635 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: 51 Temperature: 1.050000 Total energy: -505.553953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555613 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.538 local terms energy: -164.691511 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -44.113 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -456.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.285535 (E_RNA) where: Base-Base interactions energy: -307.057 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.217 local terms energy: -149.011595 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.531 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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -480.116300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.116300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.159050 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.568 local terms energy: -166.653742 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -361.649293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.649293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.729017 (E_RNA) where: Base-Base interactions energy: -231.423 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.204 local terms energy: -130.101718 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -24.931 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -377.918249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022112 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.405 local terms energy: -115.069314 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -24.931 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -297.295831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.295831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.341708 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -67.928 Base-Backbone interact. energy: 0.196 local terms energy: -107.616106 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -13.236 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -340.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030113 (E_RNA) where: Base-Base interactions energy: -207.347 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.233 local terms energy: -133.450178 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -17.414 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: 52 Temperature: 0.900000 Total energy: -566.571780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587047 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -162.690 Base-Backbone interact. energy: -1.821 local terms energy: -176.427613 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -45.666 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -526.529054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.595895 (E_RNA) where: Base-Base interactions energy: -351.491 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.924 local terms energy: -174.180637 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.419 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -547.225368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328471 (E_RNA) where: Base-Base interactions energy: -368.574 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.208 local terms energy: -178.546238 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -500.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.874424 (E_RNA) where: Base-Base interactions energy: -330.850 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.527 local terms energy: -169.497304 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -45.236 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -492.360521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434206 (E_RNA) where: Base-Base interactions energy: -319.564 where: short stacking energy: -160.782 Base-Backbone interact. energy: -1.617 local terms energy: -171.252767 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -44.919 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -429.846372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.961112 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.330 local terms energy: -159.094565 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -39.515 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: 52 Temperature: 1.200000 Total energy: -419.787692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.787692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.388339 (E_RNA) where: Base-Base interactions energy: -260.800 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.475 local terms energy: -159.113165 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.630 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -323.479685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.479685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526372 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -91.280 Base-Backbone interact. energy: -1.272 local terms energy: -115.882489 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -12.885 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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -351.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.831961 (E_RNA) where: Base-Base interactions energy: -230.647 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.332 local terms energy: -120.853513 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -309.670640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.670640 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -86.773 Base-Backbone interact. energy: 4.476 local terms energy: -115.753938 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -576.316881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316881 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.261 local terms energy: -185.714619 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -560.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.199787 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -174.187 Base-Backbone interact. energy: 0.548 local terms energy: -178.187852 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -52.392 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: 53 Temperature: 1.000000 Total energy: -520.780154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870992 (E_RNA) where: Base-Base interactions energy: -341.466 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.442 local terms energy: -178.962954 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -48.227 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -511.755607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.832113 (E_RNA) where: Base-Base interactions energy: -336.494 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.999 local terms energy: -174.338834 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.524 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: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -467.692331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.692331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699416 (E_RNA) where: Base-Base interactions energy: -308.597 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.613 local terms energy: -158.489238 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -41.454 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -472.402441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.598476 (E_RNA) where: Base-Base interactions energy: -314.834 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.374 local terms energy: -157.390262 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -44.807 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -425.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.730888 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.048 local terms energy: -152.367179 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.321 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -343.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476216 (E_RNA) where: Base-Base interactions energy: -210.103 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.359 local terms energy: -133.014524 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -22.112 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -305.628395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.628395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.899744 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.829 local terms energy: -106.877211 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -19.043 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -284.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.068870 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.145 local terms energy: -101.486134 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -6.170 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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -582.276499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286998 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -182.685 Base-Backbone interact. energy: -0.451 local terms energy: -182.008966 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.373 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: 54 Temperature: 0.950000 Total energy: -553.176196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198460 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -166.708 Base-Backbone interact. energy: 0.779 local terms energy: -180.432148 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -52.835 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -529.979370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.979370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990824 (E_RNA) where: Base-Base interactions energy: -347.380 where: short stacking energy: -177.279 Base-Backbone interact. energy: 0.368 local terms energy: -182.978001 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.700 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -500.721563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.721563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.766424 (E_RNA) where: Base-Base interactions energy: -332.394 where: short stacking energy: -162.997 Base-Backbone interact. energy: -1.180 local terms energy: -167.191951 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -42.251 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -485.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.756411 (E_RNA) where: Base-Base interactions energy: -320.321 where: short stacking energy: -167.460 Base-Backbone interact. energy: 1.083 local terms energy: -166.517966 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -43.334 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -448.164599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.164599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.229439 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.835 local terms energy: -150.850768 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -42.516 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: 54 Temperature: 1.200000 Total energy: -393.956632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.956632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965875 (E_RNA) where: Base-Base interactions energy: -260.784 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.238 local terms energy: -132.943252 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -32.820 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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -327.903981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.903981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.175079 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.485 local terms energy: -128.857834 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -13.005 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -315.583869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.583869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649496 (E_RNA) where: Base-Base interactions energy: -195.701 where: short stacking energy: -95.574 Base-Backbone interact. energy: 0.087 local terms energy: -120.036111 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -15.638 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -290.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181425 (E_RNA) where: Base-Base interactions energy: -177.393 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.787 local terms energy: -112.000892 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -9.060 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -590.108954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.108954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143919 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -171.769 Base-Backbone interact. energy: 0.701 local terms energy: -186.505372 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -50.214 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -554.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511538 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.451 local terms energy: -171.186872 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -54.023 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -521.551840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.641632 (E_RNA) where: Base-Base interactions energy: -342.769 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.199 local terms energy: -177.673905 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.493 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -486.637930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688369 (E_RNA) where: Base-Base interactions energy: -323.933 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.310 local terms energy: -162.445166 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -43.108 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -495.252848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.441731 (E_RNA) where: Base-Base interactions energy: -321.662 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.608 local terms energy: -173.172458 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -46.654 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -446.562634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575804 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.776 local terms energy: -146.597107 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -38.065 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -380.346945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348782 (E_RNA) where: Base-Base interactions energy: -253.144 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.652 local terms energy: -126.552355 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -23.225 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -334.165932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.165932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.187508 (E_RNA) where: Base-Base interactions energy: -221.740 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.765 local terms energy: -111.682739 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -20.178 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -291.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.736364 (E_RNA) where: Base-Base interactions energy: -188.142 where: short stacking energy: -90.023 Base-Backbone interact. energy: 0.685 local terms energy: -104.278612 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.348 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -285.726523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.726523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.067688 (E_RNA) where: Base-Base interactions energy: -184.109 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.908 local terms energy: -101.051114 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -9.446 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -578.028130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124173 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -176.464 Base-Backbone interact. energy: -1.132 local terms energy: -174.684811 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -46.188 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -553.789357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844977 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.288 local terms energy: -172.820427 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -44.899 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -512.998695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.998695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093060 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -158.854 Base-Backbone interact. energy: 2.658 local terms energy: -175.992486 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -47.794 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: 56 Temperature: 1.050000 Total energy: -479.028420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.028420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031877 (E_RNA) where: Base-Base interactions energy: -313.473 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.234 local terms energy: -165.325451 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -40.898 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -506.245730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339600 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.160 local terms energy: -171.408967 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -46.411 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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -440.446313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.587550 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -138.994 Base-Backbone interact. energy: 1.214 local terms energy: -146.885427 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -36.935 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -362.677457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.823268 (E_RNA) where: Base-Base interactions energy: -252.351 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.767 local terms energy: -109.705276 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.891 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -379.915171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971426 (E_RNA) where: Base-Base interactions energy: -250.334 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.778 local terms energy: -128.859711 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.919 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -322.750140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.750140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.855685 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.545 local terms energy: -114.158397 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -14.309 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -301.869053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.869053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.069147 (E_RNA) where: Base-Base interactions energy: -188.520 where: short stacking energy: -94.160 Base-Backbone interact. energy: -1.162 local terms energy: -112.387112 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -20.893 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -572.111722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311859 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -176.041 Base-Backbone interact. energy: -0.191 local terms energy: -180.853919 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -44.499 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -529.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.557877 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.090 local terms energy: -181.014852 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -50.650 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -559.105640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.372918 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.051 local terms energy: -180.809039 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -54.520 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -523.153913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293931 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.283 local terms energy: -183.049734 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -50.434 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -464.975170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.975170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.203589 (E_RNA) where: Base-Base interactions energy: -310.874 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.905 local terms energy: -153.424267 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -37.245 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -462.684372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.684372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.764253 (E_RNA) where: Base-Base interactions energy: -308.556 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.247 local terms energy: -153.961908 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.204 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -370.100618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168844 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.885 local terms energy: -126.305460 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -20.240 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -371.979422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.979422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.052184 (E_RNA) where: Base-Base interactions energy: -235.268 where: short stacking energy: -108.717 Base-Backbone interact. energy: -1.642 local terms energy: -135.142020 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -31.736 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -307.413171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.413171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.465234 (E_RNA) where: Base-Base interactions energy: -201.039 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.038 local terms energy: -106.388710 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -13.379 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: 57 Temperature: 1.350000 Total energy: -294.482892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.482892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.988281 (E_RNA) where: Base-Base interactions energy: -172.119 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.577 local terms energy: -122.292808 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -13.275 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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -566.237271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.237271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381122 (E_RNA) where: Base-Base interactions energy: -397.154 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.488 local terms energy: -168.739755 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.237 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -538.627658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693200 (E_RNA) where: Base-Base interactions energy: -356.256 where: short stacking energy: -182.178 Base-Backbone interact. energy: -0.640 local terms energy: -181.797607 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.186 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -557.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820758 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.389 local terms energy: -170.165303 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.131 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -510.988350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.988350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027391 (E_RNA) where: Base-Base interactions energy: -350.054 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.399 local terms energy: -160.574488 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -40.699 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -448.700575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867954 (E_RNA) where: Base-Base interactions energy: -293.456 where: short stacking energy: -144.644 Base-Backbone interact. energy: 1.376 local terms energy: -156.787788 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -41.388 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -442.946135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.946135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.109856 (E_RNA) where: Base-Base interactions energy: -290.322 where: short stacking energy: -149.041 Base-Backbone interact. energy: -1.262 local terms energy: -151.525884 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -42.347 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: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -369.784603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.784603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.933334 (E_RNA) where: Base-Base interactions energy: -235.731 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.392 local terms energy: -133.810081 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -15.254 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -374.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097871 (E_RNA) where: Base-Base interactions energy: -247.215 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.155 local terms energy: -127.728138 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -26.514 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: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -336.704172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.704172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.814165 (E_RNA) where: Base-Base interactions energy: -225.187 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.227 local terms energy: -111.399804 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -23.255 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -319.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.616552 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -100.116 Base-Backbone interact. energy: 0.903 local terms energy: -105.044377 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -19.900 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -564.252359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281407 (E_RNA) where: Base-Base interactions energy: -389.708 where: short stacking energy: -174.287 Base-Backbone interact. energy: 0.715 local terms energy: -175.287872 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -53.101 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -534.370590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390735 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -177.543 Base-Backbone interact. energy: -1.470 local terms energy: -179.753233 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -52.202 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -543.890943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954651 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.542 local terms energy: -169.351244 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -50.479 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -508.060382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.060382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.212556 (E_RNA) where: Base-Base interactions energy: -343.953 where: short stacking energy: -164.035 Base-Backbone interact. energy: 1.119 local terms energy: -165.379283 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -43.677 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -473.725132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.020767 (E_RNA) where: Base-Base interactions energy: -316.393 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.289 local terms energy: -157.338243 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -41.377 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -426.204312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.204312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.290338 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -131.266 Base-Backbone interact. energy: -0.352 local terms energy: -145.599325 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.086 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -390.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.669699 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.523 local terms energy: -136.403184 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -24.664 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -374.984081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.101080 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.357 local terms energy: -120.423997 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -23.387 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -320.969227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.347886 (E_RNA) where: Base-Base interactions energy: -208.730 where: short stacking energy: -111.258 Base-Backbone interact. energy: -0.638 local terms energy: -111.980221 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -19.530 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -306.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.652181 (E_RNA) where: Base-Base interactions energy: -179.341 where: short stacking energy: -78.587 Base-Backbone interact. energy: 0.270 local terms energy: -127.580909 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -19.637 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -552.484471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.509755 (E_RNA) where: Base-Base interactions energy: -359.180 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.461 local terms energy: -192.868962 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -53.601 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -545.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.878612 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.178 local terms energy: -169.788114 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.885 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: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -526.427218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.427218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.493985 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -168.641 Base-Backbone interact. energy: 0.237 local terms energy: -182.467068 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -50.080 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -522.784733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954204 (E_RNA) where: Base-Base interactions energy: -344.135 where: short stacking energy: -156.867 Base-Backbone interact. energy: -1.787 local terms energy: -177.031720 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.353 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -471.575707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.575707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.638070 (E_RNA) where: Base-Base interactions energy: -324.140 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.260 local terms energy: -147.238074 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -38.424 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -463.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.388902 (E_RNA) where: Base-Base interactions energy: -309.700 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.625 local terms energy: -154.063912 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -41.801 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: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -403.158587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.158587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.269753 (E_RNA) where: Base-Base interactions energy: -274.226 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.348 local terms energy: -128.695877 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -32.288 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -385.021506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.235783 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.393 local terms energy: -122.112637 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -25.498 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -327.989480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.989480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050221 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.420 local terms energy: -120.736952 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -15.956 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: 60 Temperature: 1.350000 Total energy: -301.552732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.552732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.552732 (E_RNA) where: Base-Base interactions energy: -189.901 where: short stacking energy: -84.342 Base-Backbone interact. energy: -1.481 local terms energy: -110.170942 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -543.300018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.325854 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.085 local terms energy: -177.762038 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -45.702 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -561.363430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440272 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.716 local terms energy: -178.656666 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -46.622 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -526.876542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.036893 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.230 local terms energy: -174.381559 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.534 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -526.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235628 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -168.565 Base-Backbone interact. energy: 0.066 local terms energy: -171.545646 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -49.014 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -483.881149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883178 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.797 local terms energy: -163.508197 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -40.680 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -442.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.931226 (E_RNA) where: Base-Base interactions energy: -295.166 where: short stacking energy: -136.506 Base-Backbone interact. energy: -0.201 local terms energy: -147.565039 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.206 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -419.459742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.459742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.522502 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -135.939 Base-Backbone interact. energy: 0.038 local terms energy: -143.752993 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.909 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -348.724757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.724757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844930 (E_RNA) where: Base-Base interactions energy: -227.698 where: short stacking energy: -101.781 Base-Backbone interact. energy: 0.817 local terms energy: -121.963278 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -25.437 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -353.237845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.288638 (E_RNA) where: Base-Base interactions energy: -228.119 where: short stacking energy: -107.302 Base-Backbone interact. energy: -0.739 local terms energy: -124.431204 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -23.891 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: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -311.642054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.642054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.642054 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -93.896 Base-Backbone interact. energy: 0.472 local terms energy: -107.449880 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -565.038263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.038263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038263 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -176.814 Base-Backbone interact. energy: 1.171 local terms energy: -179.197864 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -534.435653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.469513 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.559 local terms energy: -177.747294 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -44.986 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -543.417603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454328 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.436 local terms energy: -163.316658 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -44.635 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -505.449650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.486337 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.270 local terms energy: -159.815124 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -45.059 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -484.516259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.516259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576432 (E_RNA) where: Base-Base interactions energy: -329.925 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.288 local terms energy: -154.939248 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.351 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: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -459.718950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.718950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.772758 (E_RNA) where: Base-Base interactions energy: -308.791 where: short stacking energy: -147.142 Base-Backbone interact. energy: 0.541 local terms energy: -151.523105 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.432 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -433.938176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.938176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.957141 (E_RNA) where: Base-Base interactions energy: -290.434 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.425 local terms energy: -143.097647 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -43.356 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -380.612795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779900 (E_RNA) where: Base-Base interactions energy: -249.749 where: short stacking energy: -113.045 Base-Backbone interact. energy: 1.290 local terms energy: -132.320605 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -24.322 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: 62 Temperature: 1.300000 Total energy: -304.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.756753 (E_RNA) where: Base-Base interactions energy: -192.564 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.179 local terms energy: -112.013816 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -307.235521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.344615 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.744 local terms energy: -114.578027 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -10.125 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -564.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954879 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -175.681 Base-Backbone interact. energy: 0.117 local terms energy: -180.268374 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.199 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -530.554820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564034 (E_RNA) where: Base-Base interactions energy: -337.349 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.033 local terms energy: -193.182360 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -48.213 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -531.529229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692262 (E_RNA) where: Base-Base interactions energy: -351.798 where: short stacking energy: -170.183 Base-Backbone interact. energy: 0.010 local terms energy: -179.903620 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -50.407 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -499.039463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.070165 (E_RNA) where: Base-Base interactions energy: -340.705 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.287 local terms energy: -158.077614 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -45.698 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -482.774029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.774029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844394 (E_RNA) where: Base-Base interactions energy: -326.193 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.486 local terms energy: -156.165187 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -44.329 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -450.366496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.366496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.386098 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.686 local terms energy: -152.372568 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -39.506 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: 63 Temperature: 1.200000 Total energy: -417.016542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.016542 (E_RNA) where: Base-Base interactions energy: -274.123 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.712 local terms energy: -142.181499 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -341.537879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.537879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623042 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.220 local terms energy: -120.948380 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -9.570 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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -357.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.078467 (E_RNA) where: Base-Base interactions energy: -223.484 where: short stacking energy: -102.961 Base-Backbone interact. energy: -1.220 local terms energy: -133.374131 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -20.303 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -291.430737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.514379 (E_RNA) where: Base-Base interactions energy: -171.085 where: short stacking energy: -76.672 Base-Backbone interact. energy: 0.284 local terms energy: -120.712918 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -11.574 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -536.171135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.171135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212955 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -181.169 Base-Backbone interact. energy: -0.692 local terms energy: -166.447990 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.943 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: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -563.940460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136884 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -180.141 Base-Backbone interact. energy: -2.145 local terms energy: -174.732659 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.870 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: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -520.183923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.183923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.315703 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.031 local terms energy: -172.507789 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -51.060 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -510.228245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258970 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.302 local terms energy: -161.780768 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -43.969 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -492.484186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.484186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709454 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.359 local terms energy: -174.940371 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -44.228 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -449.392840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496617 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -129.818 Base-Backbone interact. energy: 0.323 local terms energy: -149.032835 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -31.189 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -437.117194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.117194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432898 (E_RNA) where: Base-Base interactions energy: -290.584 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.777 local terms energy: -146.071716 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -28.602 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -337.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748014 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -95.920 Base-Backbone interact. energy: 1.646 local terms energy: -115.303871 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -17.225 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -364.559306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.559306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661090 (E_RNA) where: Base-Base interactions energy: -229.867 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.404 local terms energy: -134.390271 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.267 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -287.955267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.955267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.004857 (E_RNA) where: Base-Base interactions energy: -172.310 where: short stacking energy: -76.708 Base-Backbone interact. energy: -0.405 local terms energy: -115.289739 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -7.613 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -548.141347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152267 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -180.611 Base-Backbone interact. energy: -0.970 local terms energy: -178.950242 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -48.735 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -535.417520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.435816 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.635 local terms energy: -188.008267 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -52.830 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -556.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567189 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.557 local terms energy: -178.009853 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -44.528 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -496.479434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.585915 (E_RNA) where: Base-Base interactions energy: -324.442 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.215 local terms energy: -171.929193 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -41.615 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: 65 Temperature: 1.100000 Total energy: -492.219466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.219466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.265738 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.101 local terms energy: -156.687818 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.631 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: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -446.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610608 (E_RNA) where: Base-Base interactions energy: -285.687 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.423 local terms energy: -160.500766 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.988 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: 65 Temperature: 1.200000 Total energy: -421.000966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.000966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.336535 (E_RNA) where: Base-Base interactions energy: -275.943 where: short stacking energy: -130.314 Base-Backbone interact. energy: -1.757 local terms energy: -143.636619 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.097 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -370.299089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.299089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.368560 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.016 local terms energy: -131.373432 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -28.415 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -362.451612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.451612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.488923 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.151 local terms energy: -132.063044 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -29.558 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -295.641613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.672620 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.856 local terms energy: -103.256615 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -12.772 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: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -553.232706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422554 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -182.883 Base-Backbone interact. energy: -0.001 local terms energy: -191.034438 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -54.457 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -525.036169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.091689 (E_RNA) where: Base-Base interactions energy: -352.483 where: short stacking energy: -177.708 Base-Backbone interact. energy: -0.139 local terms energy: -172.469940 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -560.512863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.512863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664755 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.201 local terms energy: -175.397454 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -49.131 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -507.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502489 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.043 local terms energy: -174.903721 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.266 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: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -442.885663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.885663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.955713 (E_RNA) where: Base-Base interactions energy: -287.983 where: short stacking energy: -119.591 Base-Backbone interact. energy: 0.409 local terms energy: -155.381482 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -36.974 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -470.344794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.541045 (E_RNA) where: Base-Base interactions energy: -324.792 where: short stacking energy: -141.420 Base-Backbone interact. energy: -1.897 local terms energy: -143.851648 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.221 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -415.821209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.821209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.850505 (E_RNA) where: Base-Base interactions energy: -269.017 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.355 local terms energy: -146.478759 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.196 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -390.212560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.427656 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.321 local terms energy: -145.352331 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -31.194 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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -312.535532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.535532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.627168 (E_RNA) where: Base-Base interactions energy: -187.018 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.217 local terms energy: -125.391803 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -17.093 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -361.269357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.269357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422883 (E_RNA) where: Base-Base interactions energy: -231.251 where: short stacking energy: -121.083 Base-Backbone interact. energy: 0.346 local terms energy: -130.517892 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -29.556 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: 67 Temperature: 0.900000 Total energy: -549.836126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035521 (E_RNA) where: Base-Base interactions energy: -351.848 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.108 local terms energy: -198.079982 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -49.907 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -565.748236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.748236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760299 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -174.882 Base-Backbone interact. energy: -0.131 local terms energy: -174.857273 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.221 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -536.607335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.607335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.874315 (E_RNA) where: Base-Base interactions energy: -357.736 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.444 local terms energy: -178.693649 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -50.235 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -500.419577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.419577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.459009 (E_RNA) where: Base-Base interactions energy: -330.726 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.853 local terms energy: -168.880127 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.617 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -469.641551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.641551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715144 (E_RNA) where: Base-Base interactions energy: -310.319 where: short stacking energy: -157.532 Base-Backbone interact. energy: 0.714 local terms energy: -160.110517 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -45.405 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -445.804954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.804954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.230718 (E_RNA) where: Base-Base interactions energy: -302.907 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.673 local terms energy: -142.650370 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -36.049 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -387.324488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408101 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.176 local terms energy: -126.287426 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.805 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -370.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099894 (E_RNA) where: Base-Base interactions energy: -238.130 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.149 local terms energy: -131.821619 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -339.108368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.108368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.798228 (E_RNA) where: Base-Base interactions energy: -214.258 where: short stacking energy: -117.153 Base-Backbone interact. energy: 2.246 local terms energy: -127.786501 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.690 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -334.296548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.296548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.395363 (E_RNA) where: Base-Base interactions energy: -221.593 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.654 local terms energy: -112.148543 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -18.527 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: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -567.747678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.772379 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.069 local terms energy: -174.590532 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -543.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291792 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.294 local terms energy: -181.142341 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.602 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -544.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621829 (E_RNA) where: Base-Base interactions energy: -363.013 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.476 local terms energy: -181.132797 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -52.373 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -500.599670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.713356 (E_RNA) where: Base-Base interactions energy: -321.966 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.070 local terms energy: -178.677530 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -47.029 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -473.907118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.025471 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -140.910 Base-Backbone interact. energy: -1.075 local terms energy: -163.474151 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.188 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -438.949804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.949804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091869 (E_RNA) where: Base-Base interactions energy: -294.605 where: short stacking energy: -142.469 Base-Backbone interact. energy: 0.210 local terms energy: -144.696348 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -38.915 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -411.113696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.113696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.127266 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -144.563 Base-Backbone interact. energy: 1.622 local terms energy: -139.578911 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -32.714 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -362.777816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.777816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.084268 (E_RNA) where: Base-Base interactions energy: -241.194 where: short stacking energy: -111.591 Base-Backbone interact. energy: 0.644 local terms energy: -122.534372 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -27.585 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -323.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.211341 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -104.075 Base-Backbone interact. energy: -0.299 local terms energy: -121.787333 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -18.843 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -307.471774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.630777 (E_RNA) where: Base-Base interactions energy: -187.559 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.298 local terms energy: -119.773775 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -15.625 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: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -561.535354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739380 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.347 local terms energy: -180.428103 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -50.981 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -553.760066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811686 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.119 local terms energy: -173.750655 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.584 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -540.850596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885977 (E_RNA) where: Base-Base interactions energy: -360.075 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.485 local terms energy: -180.325281 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -52.324 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -502.591185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.714290 (E_RNA) where: Base-Base interactions energy: -339.183 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.727 local terms energy: -162.804725 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -41.240 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -461.688658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837195 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.718 local terms energy: -160.915805 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.305 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -437.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.206464 (E_RNA) where: Base-Base interactions energy: -279.318 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.921 local terms energy: -157.967929 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -40.274 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -380.035007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.072767 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.624 local terms energy: -130.175675 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.664 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -367.369385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.369385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437184 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -115.257 Base-Backbone interact. energy: 1.355 local terms energy: -139.251905 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -24.990 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -332.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.600717 (E_RNA) where: Base-Base interactions energy: -200.445 where: short stacking energy: -103.269 Base-Backbone interact. energy: -1.045 local terms energy: -131.111330 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -28.490 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: 69 Temperature: 1.350000 Total energy: -325.491941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.491941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589944 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -98.158 Base-Backbone interact. energy: -0.279 local terms energy: -116.866395 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -12.540 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -563.347680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383000 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.060 local terms energy: -183.740746 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.797 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -566.121655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.121655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137387 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -165.900 Base-Backbone interact. energy: -1.233 local terms energy: -180.106149 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.090 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -535.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889531 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.440 local terms energy: -170.858627 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -45.049 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -523.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.285849 (E_RNA) where: Base-Base interactions energy: -344.690 where: short stacking energy: -177.630 Base-Backbone interact. energy: -2.689 local terms energy: -175.906632 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -54.306 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -473.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.375776 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.991 local terms energy: -171.435387 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -460.499460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.499460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.597114 (E_RNA) where: Base-Base interactions energy: -303.832 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.249 local terms energy: -156.516095 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -37.852 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -359.186534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.186534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.236680 (E_RNA) where: Base-Base interactions energy: -223.714 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.917 local terms energy: -134.605643 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -25.280 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -338.995022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.010302 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.285 local terms energy: -133.612724 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -17.748 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -344.784043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.784043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784043 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.875 local terms energy: -130.800882 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -14.465 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -294.660307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.660307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.845296 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -78.816 Base-Backbone interact. energy: -1.361 local terms energy: -109.012011 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -6.424 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -571.012785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256401 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.283 local terms energy: -191.951515 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -55.472 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -572.975483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.975483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013202 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -179.031 Base-Backbone interact. energy: -1.827 local terms energy: -175.487177 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -54.849 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -530.125311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.125311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160043 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.354 local terms energy: -161.198969 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.934 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: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -525.733288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.733288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962555 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.307 local terms energy: -176.484591 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -45.903 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: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -452.425211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.425211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.602205 (E_RNA) where: Base-Base interactions energy: -297.024 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.159 local terms energy: -155.419954 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -37.296 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -470.825270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.825270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.874032 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -135.076 Base-Backbone interact. energy: 0.320 local terms energy: -163.491705 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -38.009 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: 71 Temperature: 1.200000 Total energy: -383.903861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.903861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.970147 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -134.386 Base-Backbone interact. energy: -1.346 local terms energy: -138.621440 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -35.860 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: 71 Temperature: 1.250000 Total energy: -319.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.726873 (E_RNA) where: Base-Base interactions energy: -187.991 where: short stacking energy: -93.478 Base-Backbone interact. energy: 0.220 local terms energy: -131.955553 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -24.773 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -331.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687280 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.145 local terms energy: -120.156613 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -21.588 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -289.476536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.476536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632859 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -74.484 Base-Backbone interact. energy: -1.524 local terms energy: -108.660745 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -6.407 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -580.650872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688745 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -175.108 Base-Backbone interact. energy: -1.164 local terms energy: -179.018797 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -53.278 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: 72 Temperature: 0.950000 Total energy: -547.211161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271289 (E_RNA) where: Base-Base interactions energy: -370.940 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.141 local terms energy: -176.189908 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.808 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -517.972238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.972238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.046507 (E_RNA) where: Base-Base interactions energy: -343.780 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.372 local terms energy: -173.894812 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.647 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -519.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788012 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -174.980 Base-Backbone interact. energy: 0.042 local terms energy: -176.090729 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -476.070410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.113498 (E_RNA) where: Base-Base interactions energy: -315.427 where: short stacking energy: -146.005 Base-Backbone interact. energy: 0.521 local terms energy: -161.207056 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -38.409 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -410.680352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.680352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.873894 (E_RNA) where: Base-Base interactions energy: -270.872 where: short stacking energy: -119.818 Base-Backbone interact. energy: 0.071 local terms energy: -140.072178 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -26.123 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -390.753470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125254 (E_RNA) where: Base-Base interactions energy: -248.226 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.328 local terms energy: -142.570866 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -35.512 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -325.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697515 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.292 local terms energy: -136.002882 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -343.357572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.357572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.741415 (E_RNA) where: Base-Base interactions energy: -211.739 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.600 local terms energy: -131.402586 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -21.807 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -328.295646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.326129 (E_RNA) where: Base-Base interactions energy: -207.089 where: short stacking energy: -104.046 Base-Backbone interact. energy: 0.611 local terms energy: -121.848561 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -22.215 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: 73 Temperature: 0.900000 Total energy: -574.334618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367746 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.818 local terms energy: -185.615921 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.347 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -547.639813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639813 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -172.080 Base-Backbone interact. energy: -0.159 local terms energy: -166.298388 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -507.259765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.265570 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.621 local terms energy: -170.250745 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -40.506 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: 73 Temperature: 1.050000 Total energy: -521.669542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674232 (E_RNA) where: Base-Base interactions energy: -343.405 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.193 local terms energy: -178.076340 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -48.838 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -511.489075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.713616 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.242 local terms energy: -177.288213 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.624 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -372.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.458380 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.040 local terms energy: -144.015641 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -30.907 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: 73 Temperature: 1.200000 Total energy: -366.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.671889 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -121.620 Base-Backbone interact. energy: -1.077 local terms energy: -128.283580 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -24.194 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -339.625226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.625226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.959577 (E_RNA) where: Base-Base interactions energy: -216.785 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.504 local terms energy: -122.671363 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -17.327 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -332.892952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.892952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924889 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -94.476 Base-Backbone interact. energy: -1.901 local terms energy: -117.683945 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -16.148 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -305.398755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.398755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.578764 (E_RNA) where: Base-Base interactions energy: -177.263 where: short stacking energy: -77.241 Base-Backbone interact. energy: -1.134 local terms energy: -127.181826 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -15.122 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -561.590235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688524 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.670 local terms energy: -179.838876 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -54.044 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -556.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431698 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.190 local terms energy: -185.534734 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -46.256 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -523.813066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.813066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.907782 (E_RNA) where: Base-Base interactions energy: -345.568 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.470 local terms energy: -177.870319 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.694 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -504.095273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.095273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165708 (E_RNA) where: Base-Base interactions energy: -331.359 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.218 local terms energy: -172.589003 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -45.563 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: 74 Temperature: 1.100000 Total energy: -496.593761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601967 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -160.814 Base-Backbone interact. energy: 0.704 local terms energy: -168.001109 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -48.338 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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -423.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.691305 (E_RNA) where: Base-Base interactions energy: -279.873 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.270 local terms energy: -143.548661 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -30.414 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -389.766607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766607 (E_RNA) where: Base-Base interactions energy: -250.426 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.236 local terms energy: -139.104831 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -337.493080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.554252 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -111.597 Base-Backbone interact. energy: 0.984 local terms energy: -112.088984 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -17.689 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: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -333.784925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.843485 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.323 local terms energy: -123.056102 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -22.254 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -297.338954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.338954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.377615 (E_RNA) where: Base-Base interactions energy: -187.322 where: short stacking energy: -75.238 Base-Backbone interact. energy: 0.974 local terms energy: -111.029779 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -13.704 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -573.953604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970605 (E_RNA) where: Base-Base interactions energy: -391.706 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.688 local terms energy: -181.576099 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.733 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -560.522700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561424 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.166 local terms energy: -176.183601 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.820 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: 75 Temperature: 1.000000 Total energy: -505.847024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942058 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.302 local terms energy: -171.172732 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -45.799 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -519.719145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869811 (E_RNA) where: Base-Base interactions energy: -341.992 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.096 local terms energy: -177.781878 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -46.608 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -495.992531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.992531 (E_RNA) where: Base-Base interactions energy: -336.330 where: short stacking energy: -164.785 Base-Backbone interact. energy: -1.011 local terms energy: -158.651468 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -437.373065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.373065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.445415 (E_RNA) where: Base-Base interactions energy: -278.850 where: short stacking energy: -131.771 Base-Backbone interact. energy: -0.359 local terms energy: -158.235807 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -35.424 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -391.350451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.698285 (E_RNA) where: Base-Base interactions energy: -249.576 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.310 local terms energy: -141.812117 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -23.773 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: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -351.411371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.411371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.604985 (E_RNA) where: Base-Base interactions energy: -234.237 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.426 local terms energy: -116.942424 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -28.907 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -331.497365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.497365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687792 (E_RNA) where: Base-Base interactions energy: -208.144 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.238 local terms energy: -123.305578 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -24.152 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -310.484956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.484956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.524537 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -95.227 Base-Backbone interact. energy: 1.054 local terms energy: -124.393447 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -24.572 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -560.950389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979159 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -171.580 Base-Backbone interact. energy: -1.395 local terms energy: -178.944035 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -51.511 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -566.403737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416401 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.270 local terms energy: -179.618253 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -53.731 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -534.989574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.989574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082086 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -188.497 Base-Backbone interact. energy: -0.001 local terms energy: -167.801837 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -53.444 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -515.256705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.256705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517850 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.523 local terms energy: -180.717848 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -49.108 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: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -502.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635558 (E_RNA) where: Base-Base interactions energy: -330.534 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.266 local terms energy: -171.835621 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.380 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -407.310139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.357112 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.026 local terms energy: -149.548862 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -33.755 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -435.527682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.527682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.611517 (E_RNA) where: Base-Base interactions energy: -284.865 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.282 local terms energy: -150.465097 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -36.144 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -336.665717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.665717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.735575 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.738 local terms energy: -124.220740 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -21.814 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -338.345738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.345738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.510785 (E_RNA) where: Base-Base interactions energy: -221.506 where: short stacking energy: -93.877 Base-Backbone interact. energy: -1.105 local terms energy: -115.899577 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -20.251 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: 76 Temperature: 1.350000 Total energy: -326.137158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.137158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.359590 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -94.846 Base-Backbone interact. energy: -0.116 local terms energy: -134.504776 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -23.185 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -565.039474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080020 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.262 local terms energy: -186.929336 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.590 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -567.286638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495813 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -183.328 Base-Backbone interact. energy: 0.952 local terms energy: -179.784356 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -55.122 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -541.741015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.741015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795430 (E_RNA) where: Base-Base interactions energy: -360.240 where: short stacking energy: -176.840 Base-Backbone interact. energy: -1.759 local terms energy: -179.796502 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.950 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: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -501.975500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.007755 (E_RNA) where: Base-Base interactions energy: -332.077 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.005 local terms energy: -169.926046 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -44.527 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: 77 Temperature: 1.100000 Total energy: -497.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709815 (E_RNA) where: Base-Base interactions energy: -335.008 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.709 local terms energy: -161.992533 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.100 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -425.641018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.843515 (E_RNA) where: Base-Base interactions energy: -293.882 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.142 local terms energy: -131.819061 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -40.463 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -406.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.733364 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -140.107 Base-Backbone interact. energy: -0.478 local terms energy: -135.221494 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -32.803 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: 77 Temperature: 1.250000 Total energy: -356.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.482776 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.721 local terms energy: -129.937660 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -22.540 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -341.311083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.311083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495628 (E_RNA) where: Base-Base interactions energy: -226.862 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.374 local terms energy: -114.260340 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -15.114 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: 77 Temperature: 1.350000 Total energy: -306.399406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.399406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.512280 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.591 local terms energy: -110.384496 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -14.711 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -548.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.393002 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -174.652 Base-Backbone interact. energy: 1.038 local terms energy: -165.098859 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -43.396 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: 78 Temperature: 0.950000 Total energy: -555.089862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248503 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.033 local terms energy: -183.176319 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.455 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: 78 Temperature: 1.000000 Total energy: -533.166109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.372133 (E_RNA) where: Base-Base interactions energy: -357.242 where: short stacking energy: -180.932 Base-Backbone interact. energy: -0.945 local terms energy: -175.185000 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.434 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -504.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227652 (E_RNA) where: Base-Base interactions energy: -330.218 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.550 local terms energy: -173.459644 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -46.471 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -491.227640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.264850 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.872 local terms energy: -162.501492 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -45.418 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -414.511619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.511619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.716980 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.521 local terms energy: -154.548598 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -31.046 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -446.503953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.503953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.621306 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -128.518 Base-Backbone interact. energy: -0.100 local terms energy: -155.016130 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -32.551 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -374.658642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.738820 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.233 local terms energy: -137.494267 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -33.958 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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -339.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.084081 (E_RNA) where: Base-Base interactions energy: -217.374 where: short stacking energy: -111.326 Base-Backbone interact. energy: -0.133 local terms energy: -122.576849 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -26.624 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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -331.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.397297 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.375 local terms energy: -116.802286 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -22.171 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -557.594732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895540 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.013 local terms energy: -178.792407 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.225 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -535.785499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788857 (E_RNA) where: Base-Base interactions energy: -354.929 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.039 local terms energy: -180.820712 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -51.711 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: 79 Temperature: 1.000000 Total energy: -543.782692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849112 (E_RNA) where: Base-Base interactions energy: -364.747 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.786 local terms energy: -178.316188 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.851 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -514.005020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.117027 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.165 local terms energy: -183.051463 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.336 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -491.821489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972120 (E_RNA) where: Base-Base interactions energy: -324.642 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.673 local terms energy: -166.657582 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.706 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -411.841165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.841165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925796 (E_RNA) where: Base-Base interactions energy: -271.907 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.242 local terms energy: -139.776827 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -32.290 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -377.066329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079573 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -117.131 Base-Backbone interact. energy: -0.612 local terms energy: -132.794533 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -28.422 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -361.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.169464 (E_RNA) where: Base-Base interactions energy: -221.040 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.349 local terms energy: -140.781098 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -26.392 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -329.922681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.922681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.036652 (E_RNA) where: Base-Base interactions energy: -211.902 where: short stacking energy: -99.027 Base-Backbone interact. energy: -0.286 local terms energy: -117.848907 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -25.659 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -332.719931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.719931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.851783 (E_RNA) where: Base-Base interactions energy: -204.156 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.486 local terms energy: -128.209524 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -22.628 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -546.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345566 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.725 local terms energy: -168.561646 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.842 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -543.623494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703701 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -181.637 Base-Backbone interact. energy: -0.494 local terms energy: -175.431706 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -57.290 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -511.269141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318295 (E_RNA) where: Base-Base interactions energy: -347.935 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.690 local terms energy: -162.693266 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.263 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -525.195431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.195431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527311 (E_RNA) where: Base-Base interactions energy: -345.907 where: short stacking energy: -182.333 Base-Backbone interact. energy: -0.006 local terms energy: -179.614449 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -54.635 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -480.109208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.168541 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.474 local terms energy: -170.705894 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -42.008 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -421.170807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.170807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345569 (E_RNA) where: Base-Base interactions energy: -279.883 where: short stacking energy: -120.155 Base-Backbone interact. energy: -1.481 local terms energy: -139.982322 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -28.426 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -381.638080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.822007 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.244 local terms energy: -150.531020 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -23.798 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: 80 Temperature: 1.250000 Total energy: -380.795086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.795086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.849114 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -121.031 Base-Backbone interact. energy: 0.043 local terms energy: -124.320767 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -28.152 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -347.289819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.289819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.474908 (E_RNA) where: Base-Base interactions energy: -213.031 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.509 local terms energy: -133.935134 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -20.891 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -337.203881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.203881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.418669 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -100.197 Base-Backbone interact. energy: 0.161 local terms energy: -121.679523 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -26.176 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -544.607507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729408 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -167.510 Base-Backbone interact. energy: 0.652 local terms energy: -168.952326 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -42.836 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -527.146390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241526 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -165.345 Base-Backbone interact. energy: 0.204 local terms energy: -169.204007 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.121 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -527.074298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074298 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.571 local terms energy: -172.257689 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -499.295678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341237 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.364 local terms energy: -169.903211 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -42.447 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -506.935719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.935719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961945 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.107 local terms energy: -167.924002 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -48.480 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -421.777701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.777701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.792833 (E_RNA) where: Base-Base interactions energy: -271.493 where: short stacking energy: -142.959 Base-Backbone interact. energy: -1.727 local terms energy: -148.572150 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.278 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -398.514712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.514712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.551348 (E_RNA) where: Base-Base interactions energy: -256.325 where: short stacking energy: -129.725 Base-Backbone interact. energy: -0.349 local terms energy: -141.877534 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.665 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -383.260322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.260322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.659390 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.649 local terms energy: -115.718193 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -24.758 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -318.314602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.314602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.109592 (E_RNA) where: Base-Base interactions energy: -198.434 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.295 local terms energy: -120.380524 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.795 (S_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: 81 Temperature: 1.350000 Total energy: -334.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.562139 (E_RNA) where: Base-Base interactions energy: -221.972 where: short stacking energy: -95.692 Base-Backbone interact. energy: 3.612 local terms energy: -116.202266 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -11.875 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -525.563712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.563712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776264 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.308 local terms energy: -163.712754 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -46.120 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -544.620177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691752 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -183.449 Base-Backbone interact. energy: -0.244 local terms energy: -185.863411 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -52.636 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -533.242994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442414 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -173.510 Base-Backbone interact. energy: 1.751 local terms energy: -166.694717 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -495.030213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.030213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030213 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -155.727 Base-Backbone interact. energy: 0.481 local terms energy: -172.055802 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -496.416470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.418162 (E_RNA) where: Base-Base interactions energy: -331.242 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.197 local terms energy: -164.978789 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.114 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -394.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.255592 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.326 local terms energy: -146.321868 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -29.311 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -405.182880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.182880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.244930 (E_RNA) where: Base-Base interactions energy: -272.314 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.277 local terms energy: -132.653571 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -33.369 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -435.567631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.567631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.630791 (E_RNA) where: Base-Base interactions energy: -292.573 where: short stacking energy: -127.940 Base-Backbone interact. energy: 0.827 local terms energy: -143.885130 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.641 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -372.558312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764846 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.742 local terms energy: -127.421485 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -26.179 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -299.446828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.446828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161810 (E_RNA) where: Base-Base interactions energy: -177.363 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.263 local terms energy: -122.535594 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -555.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620229 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.085 local terms energy: -176.547190 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.998 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -537.477695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542518 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.020 local terms energy: -173.138237 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.220 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: 83 Temperature: 1.000000 Total energy: -527.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991189 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.204 local terms energy: -176.780644 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -44.927 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: 83 Temperature: 1.050000 Total energy: -517.474521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648555 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.184 local terms energy: -160.607417 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.434 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -509.656950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.656950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745893 (E_RNA) where: Base-Base interactions energy: -341.146 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.061 local terms energy: -168.538343 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -46.726 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: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -411.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.638210 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.402 local terms energy: -154.522115 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -33.771 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: 83 Temperature: 1.200000 Total energy: -332.788728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.788728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141615 (E_RNA) where: Base-Base interactions energy: -215.873 where: short stacking energy: -99.208 Base-Backbone interact. energy: 0.362 local terms energy: -117.630870 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -16.438 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -433.637382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.637382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664371 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.192 local terms energy: -152.403432 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -35.219 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: 83 Temperature: 1.300000 Total energy: -362.945106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.945106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.998710 (E_RNA) where: Base-Base interactions energy: -228.011 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.245 local terms energy: -134.743469 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -29.010 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -314.442003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.519610 (E_RNA) where: Base-Base interactions energy: -193.730 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.742 local terms energy: -120.047968 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -14.948 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: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -551.969883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090019 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.002 local terms energy: -183.126428 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -50.489 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: 84 Temperature: 0.950000 Total energy: -533.961247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.961247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.106103 (E_RNA) where: Base-Base interactions energy: -353.907 where: short stacking energy: -165.950 Base-Backbone interact. energy: 0.329 local terms energy: -180.527730 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -49.108 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: 84 Temperature: 1.000000 Total energy: -540.045363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077650 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -168.750 Base-Backbone interact. energy: 2.152 local terms energy: -167.326960 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.772 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: 84 Temperature: 1.050000 Total energy: -513.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.673864 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.339 local terms energy: -169.253544 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.926 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -495.563611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613027 (E_RNA) where: Base-Base interactions energy: -328.721 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.103 local terms energy: -166.788606 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -38.107 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -475.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.864142 (E_RNA) where: Base-Base interactions energy: -332.841 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.742 local terms energy: -143.765745 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.173 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -424.382864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.382864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.510302 (E_RNA) where: Base-Base interactions energy: -283.156 where: short stacking energy: -132.864 Base-Backbone interact. energy: -2.016 local terms energy: -139.337955 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -34.958 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: 84 Temperature: 1.250000 Total energy: -350.763790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.763790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.875166 (E_RNA) where: Base-Base interactions energy: -227.987 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.403 local terms energy: -122.484472 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -29.751 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: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -358.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620335 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.277 local terms energy: -126.195214 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -25.157 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -315.701712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.701712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813533 (E_RNA) where: Base-Base interactions energy: -196.283 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.539 local terms energy: -118.991237 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -20.383 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -561.702244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782162 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -181.258 Base-Backbone interact. energy: -0.017 local terms energy: -173.791622 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -48.912 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -553.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275911 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -168.186 Base-Backbone interact. energy: 0.424 local terms energy: -172.354581 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -513.094849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129464 (E_RNA) where: Base-Base interactions energy: -351.472 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.285 local terms energy: -161.372619 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.890 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -524.186191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215305 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.040 local terms energy: -183.905001 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -52.567 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: 85 Temperature: 1.100000 Total energy: -473.322176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.358037 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.402 local terms energy: -156.379259 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -43.681 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -472.255743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.255743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383058 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -144.100 Base-Backbone interact. energy: 2.382 local terms energy: -149.000364 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -43.764 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: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -460.565388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.574378 (E_RNA) where: Base-Base interactions energy: -309.557 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.621 local terms energy: -150.396224 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.597 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -351.841108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.841108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.019572 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.906 local terms energy: -106.681547 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -24.109 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -338.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444916 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.821 local terms energy: -125.907893 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -14.519 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -334.503564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.672394 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -104.374 Base-Backbone interact. energy: 0.354 local terms energy: -119.308000 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -23.906 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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -561.322032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355927 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -177.802 Base-Backbone interact. energy: -0.691 local terms energy: -187.485677 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -54.519 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -557.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546740 (E_RNA) where: Base-Base interactions energy: -377.152 where: short stacking energy: -168.804 Base-Backbone interact. energy: -1.195 local terms energy: -179.199400 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.757 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -511.650685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.650685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708905 (E_RNA) where: Base-Base interactions energy: -346.685 where: short stacking energy: -170.109 Base-Backbone interact. energy: 1.612 local terms energy: -166.635405 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.973 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: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -499.990403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.990403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110022 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.682 local terms energy: -169.006549 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -44.985 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -503.587811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.587811 (E_RNA) where: Base-Base interactions energy: -342.648 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.262 local terms energy: -160.678302 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -481.259974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.259974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.283415 (E_RNA) where: Base-Base interactions energy: -325.853 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.076 local terms energy: -155.354557 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -39.172 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -418.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.411453 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.859 local terms energy: -152.724029 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -34.707 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -347.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.997682 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -103.166 Base-Backbone interact. energy: 0.344 local terms energy: -129.350804 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -24.834 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -341.968983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.968983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.128604 (E_RNA) where: Base-Base interactions energy: -216.187 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.432 local terms energy: -125.509560 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -29.303 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -337.365457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.365457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401543 (E_RNA) where: Base-Base interactions energy: -214.067 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.694 local terms energy: -122.640678 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -16.638 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: 87 Temperature: 0.900000 Total energy: -559.345479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.518250 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -186.330 Base-Backbone interact. energy: -1.383 local terms energy: -187.128740 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -54.267 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -535.735149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.762099 (E_RNA) where: Base-Base interactions energy: -352.334 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.370 local terms energy: -183.057343 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -52.683 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -552.707040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.707040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822926 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.360 local terms energy: -167.829258 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -49.622 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: 87 Temperature: 1.050000 Total energy: -520.312339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510031 (E_RNA) where: Base-Base interactions energy: -357.783 where: short stacking energy: -185.886 Base-Backbone interact. energy: 0.622 local terms energy: -163.348658 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.356 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -503.452951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.452951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623881 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.847 local terms energy: -168.047638 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -42.767 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -428.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.640618 (E_RNA) where: Base-Base interactions energy: -283.236 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.829 local terms energy: -144.575341 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.196 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -430.321515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.321515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.382827 (E_RNA) where: Base-Base interactions energy: -281.511 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.343 local terms energy: -148.528442 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -30.693 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: 87 Temperature: 1.250000 Total energy: -354.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902041 (E_RNA) where: Base-Base interactions energy: -232.429 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.123 local terms energy: -122.350001 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -22.225 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -323.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821367 (E_RNA) where: Base-Base interactions energy: -205.055 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.818 local terms energy: -117.948524 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -17.894 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -299.351926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.351926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.644916 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -85.489 Base-Backbone interact. energy: -1.311 local terms energy: -125.689633 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -13.909 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -547.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.740772 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.018 local terms energy: -181.243517 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -532.928464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055111 (E_RNA) where: Base-Base interactions energy: -359.995 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.851 local terms energy: -172.209125 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.918 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -556.794224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908692 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.201 local terms energy: -177.753497 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -47.514 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -505.267354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307353 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.294 local terms energy: -171.938444 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -46.298 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: 88 Temperature: 1.100000 Total energy: -496.405233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.405233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574308 (E_RNA) where: Base-Base interactions energy: -344.027 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.142 local terms energy: -152.405064 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -40.056 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: 88 Temperature: 1.150000 Total energy: -430.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.463113 (E_RNA) where: Base-Base interactions energy: -294.901 where: short stacking energy: -140.167 Base-Backbone interact. energy: -0.429 local terms energy: -135.133753 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -30.983 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -375.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.663209 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.253 local terms energy: -137.968608 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -32.654 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -372.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597856 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.249 local terms energy: -124.471494 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.741 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -337.532023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.532023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606988 (E_RNA) where: Base-Base interactions energy: -216.460 where: short stacking energy: -113.827 Base-Backbone interact. energy: 0.768 local terms energy: -121.914264 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.842 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -298.451652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.451652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.575436 (E_RNA) where: Base-Base interactions energy: -186.957 where: short stacking energy: -88.000 Base-Backbone interact. energy: 0.119 local terms energy: -111.736686 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -11.956 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -536.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.290653 (E_RNA) where: Base-Base interactions energy: -350.180 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.196 local terms energy: -185.914403 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -53.750 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -567.165978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317279 (E_RNA) where: Base-Base interactions energy: -387.923 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.542 local terms energy: -178.852061 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -44.656 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -533.131381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.224913 (E_RNA) where: Base-Base interactions energy: -360.356 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.519 local terms energy: -172.349749 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.504 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -497.410974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.410974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486552 (E_RNA) where: Base-Base interactions energy: -341.375 where: short stacking energy: -173.903 Base-Backbone interact. energy: 0.061 local terms energy: -156.173104 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -44.751 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -489.594062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717265 (E_RNA) where: Base-Base interactions energy: -328.748 where: short stacking energy: -158.688 Base-Backbone interact. energy: -1.229 local terms energy: -159.740337 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -42.635 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -436.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.979835 (E_RNA) where: Base-Base interactions energy: -282.345 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.715 local terms energy: -153.919838 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -33.310 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -385.084012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.084012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.196740 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.121 local terms energy: -137.808093 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -29.927 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: 89 Temperature: 1.250000 Total energy: -361.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.212175 (E_RNA) where: Base-Base interactions energy: -226.711 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.223 local terms energy: -134.277415 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -25.963 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -321.830412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.830412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832802 (E_RNA) where: Base-Base interactions energy: -188.178 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.063 local terms energy: -133.591895 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -19.044 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -310.983914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.983914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.069433 (E_RNA) where: Base-Base interactions energy: -194.361 where: short stacking energy: -98.504 Base-Backbone interact. energy: 0.583 local terms energy: -117.291723 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -16.438 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -572.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.860150 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.038 local terms energy: -177.870864 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -48.615 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: 90 Temperature: 0.950000 Total energy: -530.631682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.631682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723183 (E_RNA) where: Base-Base interactions energy: -354.600 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.056 local terms energy: -176.067102 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.915 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -540.710009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746248 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.309 local terms energy: -170.433998 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.913 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -472.564680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.564680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.616141 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.351 local terms energy: -151.056326 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -32.682 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -489.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.820729 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.930 local terms energy: -160.794003 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.385 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: 90 Temperature: 1.150000 Total energy: -451.364158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.364158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502623 (E_RNA) where: Base-Base interactions energy: -309.000 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.715 local terms energy: -141.786923 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -41.846 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -412.525871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.525871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.586296 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.638 local terms energy: -138.175334 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -31.995 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -351.527463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.527463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.649298 (E_RNA) where: Base-Base interactions energy: -214.253 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.270 local terms energy: -137.665551 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -23.449 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -311.287747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.287747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.921510 (E_RNA) where: Base-Base interactions energy: -194.870 where: short stacking energy: -83.914 Base-Backbone interact. energy: -1.358 local terms energy: -115.693868 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -13.738 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -305.397915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470876 (E_RNA) where: Base-Base interactions energy: -180.760 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.514 local terms energy: -124.196889 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -17.508 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -584.437650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.477063 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.184 local terms energy: -181.925608 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.601 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -540.767698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816486 (E_RNA) where: Base-Base interactions energy: -366.524 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.777 local terms energy: -173.514588 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -43.042 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: 91 Temperature: 1.000000 Total energy: -503.541471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.650547 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.001 local terms energy: -181.935916 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -48.983 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -502.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.896237 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.180 local terms energy: -168.532071 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -43.706 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -461.265728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.265728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.269426 (E_RNA) where: Base-Base interactions energy: -302.113 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.224 local terms energy: -158.932313 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -38.685 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -473.853409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.853409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009005 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.456 local terms energy: -154.686287 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -41.051 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -451.668230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.668230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.773966 (E_RNA) where: Base-Base interactions energy: -291.874 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.608 local terms energy: -159.292418 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -37.892 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -341.009153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.387351 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -102.930 Base-Backbone interact. energy: 0.264 local terms energy: -112.840706 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -18.848 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -317.897321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.897321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.927540 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -99.451 Base-Backbone interact. energy: -0.443 local terms energy: -118.702870 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -13.791 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -303.904210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.904210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221644 (E_RNA) where: Base-Base interactions energy: -185.914 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.306 local terms energy: -118.002462 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -12.853 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -582.239736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269097 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.252 local terms energy: -176.092998 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.036 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: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -541.812661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896690 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.526 local terms energy: -182.672984 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.852 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -516.426186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.426186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481487 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -177.949 Base-Backbone interact. energy: -0.338 local terms energy: -162.472489 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.624 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -506.427902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.427902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.451701 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.182 local terms energy: -169.422404 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.866 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: 92 Temperature: 1.100000 Total energy: -494.523662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575631 (E_RNA) where: Base-Base interactions energy: -334.347 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.163 local terms energy: -160.065686 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -46.120 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: 92 Temperature: 1.150000 Total energy: -422.261832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.261832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.272732 (E_RNA) where: Base-Base interactions energy: -277.703 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.127 local terms energy: -144.442585 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -32.797 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: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -430.056131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.056131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.121051 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.847 local terms energy: -153.683608 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.653 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -378.024936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169353 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.277 local terms energy: -129.447691 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -28.082 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -306.968875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.968875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200509 (E_RNA) where: Base-Base interactions energy: -187.272 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.353 local terms energy: -119.575052 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -15.442 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -292.773225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.773225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.970484 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -72.708 Base-Backbone interact. energy: -0.528 local terms energy: -111.914041 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -9.526 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -578.596343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596343 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.912 local terms energy: -181.419390 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -543.379414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448117 (E_RNA) where: Base-Base interactions energy: -360.503 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.842 local terms energy: -182.103224 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -51.098 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -526.209771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.285703 (E_RNA) where: Base-Base interactions energy: -340.654 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.087 local terms energy: -185.543843 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -47.208 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -515.915618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.915618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.942494 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.067 local terms energy: -168.270318 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.327 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -487.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388840 (E_RNA) where: Base-Base interactions energy: -332.782 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.165 local terms energy: -154.441562 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -45.761 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -435.101474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.101474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225031 (E_RNA) where: Base-Base interactions energy: -277.773 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.375 local terms energy: -157.077384 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -40.187 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -423.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.755498 (E_RNA) where: Base-Base interactions energy: -276.782 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.382 local terms energy: -146.591545 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -34.191 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -387.733039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158025 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.547 local terms energy: -146.605241 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.149 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -316.258180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.258180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.436858 (E_RNA) where: Base-Base interactions energy: -206.300 where: short stacking energy: -103.021 Base-Backbone interact. energy: 1.645 local terms energy: -111.782290 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -19.356 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -332.832191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.832191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.938477 (E_RNA) where: Base-Base interactions energy: -225.976 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.498 local terms energy: -106.464284 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -14.374 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -562.020965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041122 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.478 local terms energy: -173.812218 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.412 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -554.712194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737715 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -167.129 Base-Backbone interact. energy: 0.165 local terms energy: -165.042178 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -44.329 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -525.213980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.247842 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.004 local terms energy: -181.760698 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.854 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -503.767396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.767396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771969 (E_RNA) where: Base-Base interactions energy: -342.805 where: short stacking energy: -165.595 Base-Backbone interact. energy: 0.706 local terms energy: -161.672905 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -43.924 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -500.907607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.907607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.130739 (E_RNA) where: Base-Base interactions energy: -341.835 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.419 local terms energy: -158.875866 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -51.170 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: 94 Temperature: 1.150000 Total energy: -459.234656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412812 (E_RNA) where: Base-Base interactions energy: -301.843 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.294 local terms energy: -157.276038 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -33.270 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -430.970618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.970618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040039 (E_RNA) where: Base-Base interactions energy: -274.014 where: short stacking energy: -134.075 Base-Backbone interact. energy: 0.563 local terms energy: -157.589211 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -32.681 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -366.439812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.439812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816591 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -114.461 Base-Backbone interact. energy: 0.465 local terms energy: -143.973288 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -22.095 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -348.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718840 (E_RNA) where: Base-Base interactions energy: -223.630 where: short stacking energy: -104.028 Base-Backbone interact. energy: 0.100 local terms energy: -125.188954 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -24.065 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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -308.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442258 (E_RNA) where: Base-Base interactions energy: -202.888 where: short stacking energy: -81.703 Base-Backbone interact. energy: 0.116 local terms energy: -105.669959 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -11.233 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -557.456938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456938 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.104 local terms energy: -177.414413 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -547.312505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.312505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.320602 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -182.353 Base-Backbone interact. energy: -0.371 local terms energy: -193.649653 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -54.174 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -537.748549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.748549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.748549 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.403 local terms energy: -173.198830 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -503.407171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.407171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.485802 (E_RNA) where: Base-Base interactions energy: -324.069 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.459 local terms energy: -178.957356 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -48.665 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -500.214082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.296670 (E_RNA) where: Base-Base interactions energy: -334.617 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.062 local terms energy: -165.616979 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -46.990 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: 95 Temperature: 1.150000 Total energy: -451.221346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.221346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350679 (E_RNA) where: Base-Base interactions energy: -302.220 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.404 local terms energy: -148.726808 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.146 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: 95 Temperature: 1.200000 Total energy: -436.465186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.465186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598493 (E_RNA) where: Base-Base interactions energy: -298.890 where: short stacking energy: -144.899 Base-Backbone interact. energy: 0.025 local terms energy: -137.733642 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -40.207 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -355.007027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.077903 (E_RNA) where: Base-Base interactions energy: -234.153 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.302 local terms energy: -120.623432 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -26.966 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: 95 Temperature: 1.300000 Total energy: -357.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.252195 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.309 local terms energy: -129.671382 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -29.986 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -323.092844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.092844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.176841 (E_RNA) where: Base-Base interactions energy: -200.233 where: short stacking energy: -92.722 Base-Backbone interact. energy: -0.514 local terms energy: -122.430217 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -12.715 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -571.310175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.310175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369945 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -164.788 Base-Backbone interact. energy: 0.618 local terms energy: -183.879374 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -43.908 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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -537.485159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486368 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.216 local terms energy: -184.582694 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -54.545 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -524.340745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.340745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.371554 (E_RNA) where: Base-Base interactions energy: -345.479 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.659 local terms energy: -178.233998 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -48.895 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -509.663281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790475 (E_RNA) where: Base-Base interactions energy: -344.276 where: short stacking energy: -154.438 Base-Backbone interact. energy: 1.523 local terms energy: -167.037496 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.014 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -436.954086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.954086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.092770 (E_RNA) where: Base-Base interactions energy: -284.800 where: short stacking energy: -133.615 Base-Backbone interact. energy: 0.237 local terms energy: -152.528935 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -34.966 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -442.407949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.407949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.411136 (E_RNA) where: Base-Base interactions energy: -292.188 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.430 local terms energy: -149.793738 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -33.424 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -431.681702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.681702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.756493 (E_RNA) where: Base-Base interactions energy: -277.574 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.114 local terms energy: -154.068447 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -29.596 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -354.001003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.001003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.077355 (E_RNA) where: Base-Base interactions energy: -217.502 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.121 local terms energy: -136.454254 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -27.416 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: 96 Temperature: 1.300000 Total energy: -337.134761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.134761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.182938 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -103.098 Base-Backbone interact. energy: 2.713 local terms energy: -129.431519 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -21.321 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -328.748167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.992636 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.350 local terms energy: -115.245205 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -21.998 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -565.822195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.869526 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.945 local terms energy: -172.882200 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -43.771 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -537.043219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.060292 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.224 local terms energy: -175.506232 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.753 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: 97 Temperature: 1.000000 Total energy: -522.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175712 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -175.715 Base-Backbone interact. energy: -0.220 local terms energy: -175.559729 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -50.192 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -529.551021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.551021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573170 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.687 local terms energy: -170.252860 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -44.085 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -454.208938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.208938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.391337 (E_RNA) where: Base-Base interactions energy: -289.147 where: short stacking energy: -146.822 Base-Backbone interact. energy: -1.753 local terms energy: -163.491694 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -41.270 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: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -441.817666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.817666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.919422 (E_RNA) where: Base-Base interactions energy: -280.460 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.145 local terms energy: -161.314280 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -36.534 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -424.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956488 (E_RNA) where: Base-Base interactions energy: -282.690 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.512 local terms energy: -141.753618 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -28.321 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -322.929824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.929824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.066026 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.352 local terms energy: -110.638234 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -17.790 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -336.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.498033 (E_RNA) where: Base-Base interactions energy: -223.701 where: short stacking energy: -104.885 Base-Backbone interact. energy: 0.431 local terms energy: -113.227801 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -23.907 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: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -318.786020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.786020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.891406 (E_RNA) where: Base-Base interactions energy: -198.935 where: short stacking energy: -91.073 Base-Backbone interact. energy: -0.511 local terms energy: -119.445237 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -20.494 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -536.873032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.873032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027560 (E_RNA) where: Base-Base interactions energy: -361.812 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.994 local terms energy: -174.221306 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.748 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -559.277380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457531 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.389 local terms energy: -172.046266 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -44.468 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -533.059411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.059411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155148 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.108 local terms energy: -167.060965 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.648 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: 98 Temperature: 1.050000 Total energy: -501.248465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.496046 (E_RNA) where: Base-Base interactions energy: -333.861 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.145 local terms energy: -167.489861 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -47.151 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: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -458.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.583992 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -142.340 Base-Backbone interact. energy: 0.436 local terms energy: -172.347417 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -39.752 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -441.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444987 (E_RNA) where: Base-Base interactions energy: -291.344 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.621 local terms energy: -149.480033 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -36.842 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -422.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886306 (E_RNA) where: Base-Base interactions energy: -279.280 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.395 local terms energy: -143.211364 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -34.379 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -361.325283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.325283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534075 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -118.824 Base-Backbone interact. energy: 0.241 local terms energy: -121.486534 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -23.931 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -310.161503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.161503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192122 (E_RNA) where: Base-Base interactions energy: -205.451 where: short stacking energy: -97.359 Base-Backbone interact. energy: -1.306 local terms energy: -103.434892 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -10.247 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -296.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.344667 (E_RNA) where: Base-Base interactions energy: -183.277 where: short stacking energy: -86.125 Base-Backbone interact. energy: 0.600 local terms energy: -113.667195 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -13.545 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: 99 Temperature: 0.900000 Total energy: -550.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.319694 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.806 local terms energy: -174.609573 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -50.041 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: 99 Temperature: 0.950000 Total energy: -540.403145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429093 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.352 local terms energy: -173.761143 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.036 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -544.143110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.215106 (E_RNA) where: Base-Base interactions energy: -371.404 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.483 local terms energy: -172.328183 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.807 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -504.402997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.402997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462343 (E_RNA) where: Base-Base interactions energy: -337.622 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.010 local terms energy: -166.830897 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -52.135 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: 99 Temperature: 1.100000 Total energy: -470.888011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.888011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.944036 (E_RNA) where: Base-Base interactions energy: -315.493 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.629 local terms energy: -154.822033 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -42.240 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: 99 Temperature: 1.150000 Total energy: -445.231282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.231282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.248344 (E_RNA) where: Base-Base interactions energy: -293.948 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.211 local terms energy: -151.090164 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.299 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -429.049228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.049228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118840 (E_RNA) where: Base-Base interactions energy: -297.775 where: short stacking energy: -142.131 Base-Backbone interact. energy: 5.574 local terms energy: -136.918174 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -41.828 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -352.074612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.074612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.132271 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.559 local terms energy: -121.624361 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -17.880 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: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -336.408815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.779957 (E_RNA) where: Base-Base interactions energy: -207.562 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.174 local terms energy: -129.043771 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -23.592 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -292.802091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.802091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.997013 (E_RNA) where: Base-Base interactions energy: -179.089 where: short stacking energy: -74.391 Base-Backbone interact. energy: -1.541 local terms energy: -112.367325 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -14.686 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -558.162473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162473 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -175.846 Base-Backbone interact. energy: 0.628 local terms energy: -172.131442 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -539.128684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.128684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137513 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -181.495 Base-Backbone interact. energy: -0.085 local terms energy: -181.131526 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -53.914 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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -519.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101292 (E_RNA) where: Base-Base interactions energy: -343.805 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.157 local terms energy: -175.140027 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -501.913920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.925270 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.426 local terms energy: -152.829655 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -39.018 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: 100 Temperature: 1.100000 Total energy: -493.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.782369 (E_RNA) where: Base-Base interactions energy: -326.643 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.381 local terms energy: -166.758835 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -45.629 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -477.506720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.556672 (E_RNA) where: Base-Base interactions energy: -325.924 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.614 local terms energy: -151.018548 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -42.702 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -405.675232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.715532 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -130.056 Base-Backbone interact. energy: -0.889 local terms energy: -138.195592 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -31.420 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -315.084549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.084549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.121468 (E_RNA) where: Base-Base interactions energy: -183.731 where: short stacking energy: -78.433 Base-Backbone interact. energy: -1.294 local terms energy: -130.096415 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -9.319 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -329.581387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.581387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746316 (E_RNA) where: Base-Base interactions energy: -203.037 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.737 local terms energy: -125.971734 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -17.752 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -320.659900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.806197 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -100.569 Base-Backbone interact. energy: 0.381 local terms energy: -101.072248 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -25.553 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -554.644897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746872 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -171.027 Base-Backbone interact. energy: 0.167 local terms energy: -177.415611 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.985 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -516.354739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.354739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358158 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.760 local terms energy: -157.770475 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -43.819 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -515.488161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.488161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631726 (E_RNA) where: Base-Base interactions energy: -343.319 where: short stacking energy: -167.870 Base-Backbone interact. energy: -1.853 local terms energy: -170.459736 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.786 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -524.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242085 (E_RNA) where: Base-Base interactions energy: -348.537 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.201 local terms energy: -175.503554 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -52.571 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -496.902393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.902393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928598 (E_RNA) where: Base-Base interactions energy: -327.553 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.333 local terms energy: -169.042538 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.110 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: 101 Temperature: 1.150000 Total energy: -448.561783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.635343 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.957 local terms energy: -154.226619 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -42.920 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -419.449326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.511917 (E_RNA) where: Base-Base interactions energy: -270.051 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.035 local terms energy: -149.425265 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -38.749 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -328.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.528346 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.284 local terms energy: -118.416000 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -18.528 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: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -318.753768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963940 (E_RNA) where: Base-Base interactions energy: -201.018 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.530 local terms energy: -117.416234 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -13.648 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -323.514703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.514703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597610 (E_RNA) where: Base-Base interactions energy: -210.310 where: short stacking energy: -94.908 Base-Backbone interact. energy: 0.075 local terms energy: -113.363148 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -30.291 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -569.441346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.441346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459669 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -164.378 Base-Backbone interact. energy: -1.316 local terms energy: -172.627819 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.079 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -525.071243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.071243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.071243 (E_RNA) where: Base-Base interactions energy: -343.765 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.255 local terms energy: -181.051544 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -537.622600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648614 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.715 local terms energy: -172.201939 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -47.035 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: 102 Temperature: 1.050000 Total energy: -502.876228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.876228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890752 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -164.679 Base-Backbone interact. energy: 0.965 local terms energy: -160.474701 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.560 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -490.511294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.511294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.612143 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.244 local terms energy: -169.491768 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -43.036 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -437.769058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.769058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.994379 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.114 local terms energy: -157.009693 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -36.926 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -443.286395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.286395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.372262 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.081 local terms energy: -144.629724 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -42.599 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -357.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466484 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -104.217 Base-Backbone interact. energy: -0.741 local terms energy: -128.992349 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -24.327 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -318.232111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.232111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.369816 (E_RNA) where: Base-Base interactions energy: -198.777 where: short stacking energy: -92.867 Base-Backbone interact. energy: 0.216 local terms energy: -119.808412 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.196 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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -309.685137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.965242 (E_RNA) where: Base-Base interactions energy: -191.458 where: short stacking energy: -86.019 Base-Backbone interact. energy: 0.075 local terms energy: -118.582495 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -8.877 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: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -574.128218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176090 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.217 local terms energy: -180.065719 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -52.728 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: 103 Temperature: 0.950000 Total energy: -540.233480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348523 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -175.530 Base-Backbone interact. energy: -0.203 local terms energy: -167.056501 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -44.093 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -515.104198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.104198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.170513 (E_RNA) where: Base-Base interactions energy: -341.128 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.144 local terms energy: -173.898997 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.233 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -511.164348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186147 (E_RNA) where: Base-Base interactions energy: -342.975 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.924 local terms energy: -167.287837 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -51.362 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -485.191763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.191763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211196 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.724 local terms energy: -158.092571 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -46.217 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -464.137058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.137058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.204457 (E_RNA) where: Base-Base interactions energy: -306.122 where: short stacking energy: -139.096 Base-Backbone interact. energy: 0.458 local terms energy: -158.541370 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -41.958 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -431.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.797875 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.646 local terms energy: -148.917605 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -45.321 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -327.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233786 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -100.154 Base-Backbone interact. energy: -1.640 local terms energy: -128.056576 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -20.817 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -306.202740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.202740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.284395 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.749 local terms energy: -115.738402 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -14.275 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: 103 Temperature: 1.350000 Total energy: -318.184428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185439 (E_RNA) where: Base-Base interactions energy: -199.687 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.409 local terms energy: -118.089839 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -15.015 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -580.365515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381032 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.077 local terms energy: -183.369275 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.802 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: 104 Temperature: 0.950000 Total energy: -553.143622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217312 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -180.694 Base-Backbone interact. energy: -0.095 local terms energy: -169.332812 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.732 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -519.745664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.745664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.757795 (E_RNA) where: Base-Base interactions energy: -342.325 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.253 local terms energy: -177.179672 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.530 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -520.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.365674 (E_RNA) where: Base-Base interactions energy: -339.365 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.304 local terms energy: -180.696289 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -47.297 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -482.577102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585788 (E_RNA) where: Base-Base interactions energy: -318.076 where: short stacking energy: -154.121 Base-Backbone interact. energy: -1.779 local terms energy: -162.730315 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -41.374 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -482.739045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.739045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790762 (E_RNA) where: Base-Base interactions energy: -318.125 where: short stacking energy: -162.172 Base-Backbone interact. energy: 0.409 local terms energy: -165.074996 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.746 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: 104 Temperature: 1.200000 Total energy: -429.744678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.744678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.896539 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -141.152 Base-Backbone interact. energy: -0.345 local terms energy: -138.096647 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -30.505 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -322.433309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.462465 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -96.537 Base-Backbone interact. energy: -0.556 local terms energy: -127.296080 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -21.631 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: 104 Temperature: 1.300000 Total energy: -329.005718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.184233 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -101.327 Base-Backbone interact. energy: -1.566 local terms energy: -131.992944 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -20.627 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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -301.828190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.828190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.853078 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -93.030 Base-Backbone interact. energy: 0.218 local terms energy: -112.324194 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -13.394 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -571.284766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359970 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.537 local terms energy: -177.770377 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.218 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -553.341966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463466 (E_RNA) where: Base-Base interactions energy: -361.959 where: short stacking energy: -168.660 Base-Backbone interact. energy: -2.665 local terms energy: -188.839295 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -51.858 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -547.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878170 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.200 local terms energy: -175.111622 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.791 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: 105 Temperature: 1.050000 Total energy: -514.607171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.607171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608168 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.297 local terms energy: -171.012180 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -50.467 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -459.822191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.822191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.829381 (E_RNA) where: Base-Base interactions energy: -303.235 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.193 local terms energy: -156.401563 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -41.976 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -441.228764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.228764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380101 (E_RNA) where: Base-Base interactions energy: -278.764 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.534 local terms energy: -162.082563 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -39.917 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -425.300770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.300770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.633655 (E_RNA) where: Base-Base interactions energy: -287.525 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.171 local terms energy: -137.937593 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -28.034 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -321.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180242 (E_RNA) where: Base-Base interactions energy: -210.227 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.726 local terms energy: -110.227295 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -13.453 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: 105 Temperature: 1.300000 Total energy: -341.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.178075 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.738 local terms energy: -122.808786 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -29.704 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -320.139035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158577 (E_RNA) where: Base-Base interactions energy: -186.848 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.511 local terms energy: -132.799979 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -20.502 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -568.529323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540015 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -164.284 Base-Backbone interact. energy: 0.709 local terms energy: -180.835258 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -45.199 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -546.799327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.836973 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -177.247152 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.215 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: 106 Temperature: 1.000000 Total energy: -539.645410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645410 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.484 local terms energy: -171.384576 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -511.294552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.381961 (E_RNA) where: Base-Base interactions energy: -338.358 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.470 local terms energy: -172.554046 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.897 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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -485.676918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.676918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.827773 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.317 local terms energy: -158.292076 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -41.406 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -450.653495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.653495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.829048 (E_RNA) where: Base-Base interactions energy: -295.047 where: short stacking energy: -139.058 Base-Backbone interact. energy: 0.547 local terms energy: -156.329418 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.584 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -456.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.969470 (E_RNA) where: Base-Base interactions energy: -300.942 where: short stacking energy: -140.833 Base-Backbone interact. energy: 1.426 local terms energy: -157.452742 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -39.390 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -338.385300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.466435 (E_RNA) where: Base-Base interactions energy: -225.746 where: short stacking energy: -111.468 Base-Backbone interact. energy: 2.340 local terms energy: -115.060967 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -23.180 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -333.987941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.085521 (E_RNA) where: Base-Base interactions energy: -212.027 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.234 local terms energy: -121.824440 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -22.381 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -310.861563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.861563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.954628 (E_RNA) where: Base-Base interactions energy: -192.568 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.397 local terms energy: -117.989941 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -18.663 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -547.721808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872433 (E_RNA) where: Base-Base interactions energy: -378.122 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.097 local terms energy: -169.653590 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -47.601 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -551.125761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128253 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.433 local terms energy: -174.994680 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.740 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -541.888310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997458 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.662 local terms energy: -182.333938 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -48.795 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -502.861547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010710 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -162.619 Base-Backbone interact. energy: 0.333 local terms energy: -166.542000 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.008 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: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -479.086184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.086184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253369 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.135 local terms energy: -155.031773 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -44.259 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -454.577824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.841173 (E_RNA) where: Base-Base interactions energy: -295.311 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.136 local terms energy: -159.665697 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -39.371 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -430.965124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.965124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236790 (E_RNA) where: Base-Base interactions energy: -281.408 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.724 local terms energy: -149.105591 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -29.907 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -323.890686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.890686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.927857 (E_RNA) where: Base-Base interactions energy: -203.861 where: short stacking energy: -105.258 Base-Backbone interact. energy: 1.170 local terms energy: -121.236364 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -19.569 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -328.364104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.364104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.493875 (E_RNA) where: Base-Base interactions energy: -203.338 where: short stacking energy: -101.449 Base-Backbone interact. energy: -0.285 local terms energy: -124.870357 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -23.466 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -298.343404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.343404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384677 (E_RNA) where: Base-Base interactions energy: -179.578 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.792 local terms energy: -118.015508 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -8.061 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -550.607062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.607062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808284 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -165.626 Base-Backbone interact. energy: -1.374 local terms energy: -172.916941 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.240 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -528.742383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891303 (E_RNA) where: Base-Base interactions energy: -358.315 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.998 local terms energy: -169.578127 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -42.131 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -533.075461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.120089 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -183.041 Base-Backbone interact. energy: -0.163 local terms energy: -180.002834 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -55.526 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -496.251493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.281295 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -160.341 Base-Backbone interact. energy: -1.115 local terms energy: -163.211138 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -45.149 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -490.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.026743 (E_RNA) where: Base-Base interactions energy: -330.241 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.226 local terms energy: -160.559591 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -43.722 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: 108 Temperature: 1.150000 Total energy: -452.206004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.206004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.206004 (E_RNA) where: Base-Base interactions energy: -290.462 where: short stacking energy: -137.076 Base-Backbone interact. energy: -1.086 local terms energy: -160.657353 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -427.675146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.675146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.887764 (E_RNA) where: Base-Base interactions energy: -278.225 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.690 local terms energy: -148.972482 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -35.440 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -314.545502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.545502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.721805 (E_RNA) where: Base-Base interactions energy: -201.277 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.513 local terms energy: -112.931853 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -18.685 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -322.717247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.717247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.724523 (E_RNA) where: Base-Base interactions energy: -189.103 where: short stacking energy: -88.855 Base-Backbone interact. energy: -0.480 local terms energy: -133.141182 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -15.003 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -289.839317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.839317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.073607 (E_RNA) where: Base-Base interactions energy: -175.605 where: short stacking energy: -71.308 Base-Backbone interact. energy: -0.535 local terms energy: -113.933047 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -14.559 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -565.216600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242327 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -170.464 Base-Backbone interact. energy: 0.089 local terms energy: -178.376210 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -47.775 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: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -533.751658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.751658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.860805 (E_RNA) where: Base-Base interactions energy: -354.914 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.159 local terms energy: -178.787902 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -521.869697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882341 (E_RNA) where: Base-Base interactions energy: -353.948 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.162 local terms energy: -167.772650 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -45.644 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -478.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765384 (E_RNA) where: Base-Base interactions energy: -317.789 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.494 local terms energy: -160.481774 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -36.652 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -481.943464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.058824 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.165 local terms energy: -162.195833 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.281 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -459.598852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.598852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.129253 (E_RNA) where: Base-Base interactions energy: -297.805 where: short stacking energy: -150.585 Base-Backbone interact. energy: 0.686 local terms energy: -163.009843 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.919 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -447.582461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.743290 (E_RNA) where: Base-Base interactions energy: -306.365 where: short stacking energy: -150.594 Base-Backbone interact. energy: -0.182 local terms energy: -141.196475 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.691 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -348.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.334959 (E_RNA) where: Base-Base interactions energy: -233.594 where: short stacking energy: -94.635 Base-Backbone interact. energy: 0.738 local terms energy: -115.479000 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -17.272 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: 109 Temperature: 1.300000 Total energy: -303.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.249731 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -81.323 Base-Backbone interact. energy: 1.275 local terms energy: -123.582257 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -14.380 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: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -306.530371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.530371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.636993 (E_RNA) where: Base-Base interactions energy: -194.728 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.911 local terms energy: -110.997730 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -17.026 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -557.222792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.222792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222792 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.176 local terms energy: -172.322706 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -532.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997643 (E_RNA) where: Base-Base interactions energy: -353.937 where: short stacking energy: -176.820 Base-Backbone interact. energy: -0.056 local terms energy: -179.004955 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.605 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -523.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.400259 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -169.655 Base-Backbone interact. energy: 0.962 local terms energy: -165.962596 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -43.422 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: 110 Temperature: 1.050000 Total energy: -459.373275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.373275 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.724 local terms energy: -159.273700 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -466.710220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.710220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771727 (E_RNA) where: Base-Base interactions energy: -299.237 where: short stacking energy: -145.387 Base-Backbone interact. energy: -0.561 local terms energy: -166.974440 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -42.192 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -441.815148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.984186 (E_RNA) where: Base-Base interactions energy: -283.746 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.257 local terms energy: -157.981547 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -35.761 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: 110 Temperature: 1.200000 Total energy: -399.739222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.739222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.803776 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.448 local terms energy: -142.226661 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -26.251 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -322.879171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.879171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.898999 (E_RNA) where: Base-Base interactions energy: -208.258 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.948 local terms energy: -113.692950 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -15.826 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -302.118496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.118496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.229612 (E_RNA) where: Base-Base interactions energy: -178.194 where: short stacking energy: -87.674 Base-Backbone interact. energy: -0.419 local terms energy: -123.616627 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -15.448 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: 110 Temperature: 1.350000 Total energy: -348.214761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.214761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.235609 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.298 local terms energy: -123.823082 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -18.874 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -582.666463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.792718 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.568 local terms energy: -184.977933 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.843 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -541.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.747031 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -177.432 Base-Backbone interact. energy: 0.355 local terms energy: -185.426296 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -54.726 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: 111 Temperature: 1.000000 Total energy: -488.842498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.842498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.934701 (E_RNA) where: Base-Base interactions energy: -321.589 where: short stacking energy: -149.269 Base-Backbone interact. energy: 1.282 local terms energy: -168.628059 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -41.518 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -504.731455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.782173 (E_RNA) where: Base-Base interactions energy: -334.143 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.111 local terms energy: -170.527359 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -45.021 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -484.294529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356114 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.594 local terms energy: -167.698562 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -42.385 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -421.974250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.366919 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.242 local terms energy: -150.324907 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -32.499 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -407.323117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.323117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.454702 (E_RNA) where: Base-Base interactions energy: -253.784 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.281 local terms energy: -153.389831 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -32.575 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -355.966200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.037230 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -112.847 Base-Backbone interact. energy: 0.509 local terms energy: -127.210982 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -18.908 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -315.628574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.628574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.862449 (E_RNA) where: Base-Base interactions energy: -188.976 where: short stacking energy: -87.524 Base-Backbone interact. energy: -0.896 local terms energy: -125.990222 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -17.379 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -337.558740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.558740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.143300 (E_RNA) where: Base-Base interactions energy: -210.870 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.474 local terms energy: -126.799009 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -21.960 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -569.764855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803475 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.699 local terms energy: -178.747936 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.881 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -537.157715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.157715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.191484 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.127 local terms energy: -179.375247 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -55.186 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: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -502.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506958 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -148.110 Base-Backbone interact. energy: 0.693 local terms energy: -178.894866 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -46.457 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -491.623313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.623313 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.355 local terms energy: -154.248416 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -507.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959860 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.313 local terms energy: -174.236680 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -46.015 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -394.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074825 (E_RNA) where: Base-Base interactions energy: -257.989 where: short stacking energy: -128.923 Base-Backbone interact. energy: 0.118 local terms energy: -136.203230 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -28.423 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -379.554573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.554573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949682 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.841 local terms energy: -130.723968 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -25.457 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -348.933855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.933855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992212 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -100.160 Base-Backbone interact. energy: -0.015 local terms energy: -121.156355 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -16.418 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -325.439756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.439756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509810 (E_RNA) where: Base-Base interactions energy: -187.770 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.365 local terms energy: -137.374203 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.356 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -294.455797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.455797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.526322 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -88.939 Base-Backbone interact. energy: 1.093 local terms energy: -114.061079 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -15.797 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -568.044430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324368 (E_RNA) where: Base-Base interactions energy: -388.190 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.187 local terms energy: -179.947285 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -55.719 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -542.079353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108615 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -185.116 Base-Backbone interact. energy: -0.721 local terms energy: -179.520314 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -51.152 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: 113 Temperature: 1.000000 Total energy: -497.393988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.393988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.484725 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.153 local terms energy: -165.501471 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.513 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -501.454949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.454949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542208 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.057 local terms energy: -174.243646 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -47.928 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -482.880727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.880727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967721 (E_RNA) where: Base-Base interactions energy: -331.123 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.763 local terms energy: -151.080820 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.838 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -455.579397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.579397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.749551 (E_RNA) where: Base-Base interactions energy: -301.179 where: short stacking energy: -137.286 Base-Backbone interact. energy: 0.336 local terms energy: -154.905649 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -41.497 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -396.814448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.814448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103631 (E_RNA) where: Base-Base interactions energy: -254.937 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.394 local terms energy: -141.772170 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -23.117 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -320.272631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.418255 (E_RNA) where: Base-Base interactions energy: -200.832 where: short stacking energy: -84.562 Base-Backbone interact. energy: -1.854 local terms energy: -117.732176 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -14.468 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -352.762365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.762365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.086790 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.434 local terms energy: -135.379439 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -24.389 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -293.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.003429 (E_RNA) where: Base-Base interactions energy: -184.455 where: short stacking energy: -80.733 Base-Backbone interact. energy: 0.362 local terms energy: -109.911397 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.782 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -567.467389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612622 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -180.580 Base-Backbone interact. energy: -0.035 local terms energy: -172.184281 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -52.748 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -514.906433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.009827 (E_RNA) where: Base-Base interactions energy: -329.266 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.803 local terms energy: -184.940757 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -48.651 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: 114 Temperature: 1.000000 Total energy: -527.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012307 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.226 local terms energy: -177.871904 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -46.519 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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -504.622091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.647712 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -177.512 Base-Backbone interact. energy: -0.348 local terms energy: -165.958335 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -47.051 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -470.394526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.394526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.507372 (E_RNA) where: Base-Base interactions energy: -305.029 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.046 local terms energy: -165.432960 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.213 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -444.081843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.081843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.154178 (E_RNA) where: Base-Base interactions energy: -283.004 where: short stacking energy: -133.066 Base-Backbone interact. energy: -1.416 local terms energy: -159.734531 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -34.746 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: 114 Temperature: 1.200000 Total energy: -408.186197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.186197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.489048 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.189 local terms energy: -141.168393 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -29.845 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -377.164531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.305712 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -111.774 Base-Backbone interact. energy: 1.485 local terms energy: -149.736181 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -29.643 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -312.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710321 (E_RNA) where: Base-Base interactions energy: -189.491 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.185 local terms energy: -123.034330 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -15.546 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -309.552567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.552567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715617 (E_RNA) where: Base-Base interactions energy: -183.755 where: short stacking energy: -89.021 Base-Backbone interact. energy: -1.134 local terms energy: -124.825876 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -16.952 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -559.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612775 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -171.564 Base-Backbone interact. energy: 0.372 local terms energy: -173.934446 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.832 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -531.653729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.653729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692735 (E_RNA) where: Base-Base interactions energy: -347.867 where: short stacking energy: -166.580 Base-Backbone interact. energy: 0.380 local terms energy: -184.205671 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.113 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -491.891552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.965686 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.611 local terms energy: -170.410359 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -44.480 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: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -493.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393267 (E_RNA) where: Base-Base interactions energy: -327.179 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.056 local terms energy: -166.158809 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -44.052 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -509.457593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.457593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.886133 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.195 local terms energy: -181.190665 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -52.657 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -373.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.288716 (E_RNA) where: Base-Base interactions energy: -233.748 where: short stacking energy: -113.065 Base-Backbone interact. energy: 0.863 local terms energy: -140.403798 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -27.741 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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -429.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.660008 (E_RNA) where: Base-Base interactions energy: -287.776 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.892 local terms energy: -140.991895 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -35.442 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -340.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.574941 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -101.998 Base-Backbone interact. energy: 1.954 local terms energy: -137.328599 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -25.383 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -307.480760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.829317 (E_RNA) where: Base-Base interactions energy: -190.576 where: short stacking energy: -92.682 Base-Backbone interact. energy: 1.137 local terms energy: -118.390192 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -16.734 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -309.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.583631 (E_RNA) where: Base-Base interactions energy: -177.806 where: short stacking energy: -83.951 Base-Backbone interact. energy: -1.271 local terms energy: -130.506436 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -21.616 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -548.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790611 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -175.659 Base-Backbone interact. energy: 0.415 local terms energy: -187.304253 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -50.243 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -569.282612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371404 (E_RNA) where: Base-Base interactions energy: -389.101 where: short stacking energy: -175.045 Base-Backbone interact. energy: -1.146 local terms energy: -179.123714 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -52.234 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -510.474388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.617863 (E_RNA) where: Base-Base interactions energy: -334.421 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.092 local terms energy: -176.104727 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -42.225 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -479.540362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561280 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -152.802 Base-Backbone interact. energy: 0.066 local terms energy: -159.568013 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -41.350 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: 116 Temperature: 1.100000 Total energy: -462.426143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499596 (E_RNA) where: Base-Base interactions energy: -317.064 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.018 local terms energy: -145.417950 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -39.736 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -392.698651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.698651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.698651 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -113.880 Base-Backbone interact. energy: 0.017 local terms energy: -147.358437 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -433.108591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.108591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.247407 (E_RNA) where: Base-Base interactions energy: -314.654 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.589 local terms energy: -118.004218 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -29.163 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -371.060653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210983 (E_RNA) where: Base-Base interactions energy: -240.986 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.617 local terms energy: -129.608347 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -23.729 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -328.924692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.006659 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -104.224 Base-Backbone interact. energy: -0.404 local terms energy: -123.239445 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -18.750 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: 116 Temperature: 1.350000 Total energy: -306.330781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.330781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.395292 (E_RNA) where: Base-Base interactions energy: -182.904 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.255 local terms energy: -123.236495 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -15.733 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -550.724398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.724398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778390 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.111 local terms energy: -187.136050 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -53.249 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -557.148317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148317 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.301 local terms energy: -180.234475 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -505.859880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.859880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865354 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.149 local terms energy: -165.993853 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -42.190 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -463.278937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.457343 (E_RNA) where: Base-Base interactions energy: -294.008 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.134 local terms energy: -169.315647 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -44.820 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -481.540630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.540630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714329 (E_RNA) where: Base-Base interactions energy: -326.614 where: short stacking energy: -151.824 Base-Backbone interact. energy: 1.019 local terms energy: -156.119844 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -39.518 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -429.767697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.767697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.767697 (E_RNA) where: Base-Base interactions energy: -282.570 where: short stacking energy: -128.880 Base-Backbone interact. energy: 1.211 local terms energy: -148.408829 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -402.784120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.784120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.784120 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -127.986 Base-Backbone interact. energy: 0.508 local terms energy: -130.556311 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -362.407911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.407911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.541250 (E_RNA) where: Base-Base interactions energy: -222.893 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.186 local terms energy: -139.461670 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -28.614 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -333.599887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.599887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.684589 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -99.816 Base-Backbone interact. energy: 3.942 local terms energy: -131.356660 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -20.947 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -302.058562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.058562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.098396 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -85.260 Base-Backbone interact. energy: -1.232 local terms energy: -103.601931 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -17.823 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -576.346177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.421884 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.417 local terms energy: -184.082349 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -55.850 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -539.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039861 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.130 local terms energy: -172.289687 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -52.491 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -524.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882396 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.408 local terms energy: -177.440846 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -52.513 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -513.711905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.711905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.854201 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.263 local terms energy: -176.611439 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -49.019 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -469.168759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182124 (E_RNA) where: Base-Base interactions energy: -313.135 where: short stacking energy: -145.232 Base-Backbone interact. energy: 1.287 local terms energy: -157.333453 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -42.368 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: 118 Temperature: 1.150000 Total energy: -434.496987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.496987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.892295 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.305 local terms energy: -164.329112 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -36.050 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -356.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.433418 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.301 local terms energy: -127.249063 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -28.696 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -344.809215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.809215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.889704 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.355 local terms energy: -126.566944 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -20.102 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: 118 Temperature: 1.300000 Total energy: -341.724396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.724396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.726067 (E_RNA) where: Base-Base interactions energy: -218.459 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.618 local terms energy: -122.649535 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -21.156 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -325.470413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.623006 (E_RNA) where: Base-Base interactions energy: -210.420 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.573 local terms energy: -114.630187 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -20.146 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -573.452733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490526 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.249 local terms energy: -173.860094 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -52.233 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -522.730264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746286 (E_RNA) where: Base-Base interactions energy: -338.238 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.496 local terms energy: -184.012021 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -48.556 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -527.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773976 (E_RNA) where: Base-Base interactions energy: -356.487 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.300 local terms energy: -170.987142 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -51.525 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: 119 Temperature: 1.050000 Total energy: -501.332621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.369614 (E_RNA) where: Base-Base interactions energy: -321.544 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.039 local terms energy: -179.786838 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -448.300109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.300109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535178 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -139.847 Base-Backbone interact. energy: 0.184 local terms energy: -156.996544 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -40.384 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: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -455.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375664 (E_RNA) where: Base-Base interactions energy: -311.140 where: short stacking energy: -142.297 Base-Backbone interact. energy: 0.926 local terms energy: -145.161121 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -35.951 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -344.204879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.222100 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -116.961 Base-Backbone interact. energy: 2.136 local terms energy: -104.123679 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -18.926 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -361.310026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.310026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.492405 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.305 local terms energy: -135.614877 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -27.763 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -323.027006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.027006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.155348 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.513 local terms energy: -119.642200 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -22.856 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -328.404135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.404135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.773619 (E_RNA) where: Base-Base interactions energy: -198.414 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.948 local terms energy: -129.412273 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -19.493 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -569.807990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.807990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926457 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.183 local terms energy: -180.917217 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.841 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -526.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106717 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.575 local terms energy: -176.427489 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -516.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557743 (E_RNA) where: Base-Base interactions energy: -347.681 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.066 local terms energy: -168.811540 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.168 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: 120 Temperature: 1.050000 Total energy: -505.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.746912 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.101 local terms energy: -162.885088 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -49.724 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -498.203896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264738 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.590 local terms energy: -156.691302 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -39.292 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -443.659638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.659638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.808587 (E_RNA) where: Base-Base interactions energy: -295.333 where: short stacking energy: -147.485 Base-Backbone interact. energy: -0.605 local terms energy: -147.871312 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -32.314 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -347.769589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.769589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810759 (E_RNA) where: Base-Base interactions energy: -225.639 where: short stacking energy: -108.864 Base-Backbone interact. energy: 1.723 local terms energy: -123.894868 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -22.360 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -344.358890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.358890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631073 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.386 local terms energy: -132.337363 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -21.150 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -312.744711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.783390 (E_RNA) where: Base-Base interactions energy: -185.537 where: short stacking energy: -94.552 Base-Backbone interact. energy: -1.046 local terms energy: -126.200907 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -22.350 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -327.346412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.346412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536307 (E_RNA) where: Base-Base interactions energy: -208.135 where: short stacking energy: -103.474 Base-Backbone interact. energy: 0.370 local terms energy: -119.771872 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -20.496 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -574.948325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010777 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.303 local terms energy: -171.955178 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -54.896 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -521.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.505867 (E_RNA) where: Base-Base interactions energy: -349.911 where: short stacking energy: -174.012 Base-Backbone interact. energy: -0.602 local terms energy: -170.992315 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -52.297 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: 121 Temperature: 1.000000 Total energy: -522.767136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.767136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.797632 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.289 local terms energy: -180.603825 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.430 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: 121 Temperature: 1.050000 Total energy: -491.122438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.203733 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -147.237 Base-Backbone interact. energy: 0.466 local terms energy: -170.305230 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -42.599 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -506.269558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.299707 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.405 local terms energy: -173.307031 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -45.932 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: 121 Temperature: 1.150000 Total energy: -433.436186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.436186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.454633 (E_RNA) where: Base-Base interactions energy: -292.946 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.003 local terms energy: -140.505582 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -35.106 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -337.454525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.454525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467714 (E_RNA) where: Base-Base interactions energy: -210.676 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.382 local terms energy: -126.410382 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -17.528 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -332.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093670 (E_RNA) where: Base-Base interactions energy: -193.383 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.238 local terms energy: -139.472892 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -24.025 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -317.824517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.824517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.952405 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -92.948 Base-Backbone interact. energy: 1.420 local terms energy: -111.585085 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -15.860 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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -316.355529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.355529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552601 (E_RNA) where: Base-Base interactions energy: -205.131 where: short stacking energy: -107.317 Base-Backbone interact. energy: -0.473 local terms energy: -110.947931 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -25.815 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -571.911298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950460 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -169.006 Base-Backbone interact. energy: 0.030 local terms energy: -185.699809 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.960 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: 122 Temperature: 0.950000 Total energy: -538.815808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.815808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962287 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -184.666 Base-Backbone interact. energy: -0.131 local terms energy: -199.404873 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -57.294 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -518.252601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.252601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418166 (E_RNA) where: Base-Base interactions energy: -344.633 where: short stacking energy: -177.956 Base-Backbone interact. energy: -0.430 local terms energy: -173.355095 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.421 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -503.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512530 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.137 local terms energy: -175.628313 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.477 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -482.856549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.856549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040222 (E_RNA) where: Base-Base interactions energy: -329.616 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.523 local terms energy: -152.901312 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.560 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -444.846393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.846393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.850712 (E_RNA) where: Base-Base interactions energy: -298.171 where: short stacking energy: -136.581 Base-Backbone interact. energy: -0.958 local terms energy: -145.721792 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.916 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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -378.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.895353 (E_RNA) where: Base-Base interactions energy: -247.218 where: short stacking energy: -113.505 Base-Backbone interact. energy: -0.568 local terms energy: -131.110187 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -22.921 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -364.378363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.479766 (E_RNA) where: Base-Base interactions energy: -232.454 where: short stacking energy: -115.889 Base-Backbone interact. energy: -1.406 local terms energy: -130.619817 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -25.841 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -346.476034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.476034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652490 (E_RNA) where: Base-Base interactions energy: -213.004 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.228 local terms energy: -133.420211 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -18.328 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -311.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.706734 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -96.154 Base-Backbone interact. energy: 1.859 local terms energy: -117.057978 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -12.988 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -574.594469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044348 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -183.422 Base-Backbone interact. energy: -0.419 local terms energy: -181.986774 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -53.342 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -549.757405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770524 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -185.890 Base-Backbone interact. energy: -0.005 local terms energy: -196.083552 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -54.091 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -524.751794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806949 (E_RNA) where: Base-Base interactions energy: -354.262 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.635 local terms energy: -169.909503 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.911 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -480.196253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196253 (E_RNA) where: Base-Base interactions energy: -311.285 where: short stacking energy: -148.927 Base-Backbone interact. energy: -1.148 local terms energy: -167.763206 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -478.400651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.575842 (E_RNA) where: Base-Base interactions energy: -328.295 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.277 local terms energy: -150.003304 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -43.855 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -408.860384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.860384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.878311 (E_RNA) where: Base-Base interactions energy: -262.557 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.385 local terms energy: -145.936516 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -34.441 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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -457.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.278470 (E_RNA) where: Base-Base interactions energy: -311.236 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.612 local terms energy: -145.430324 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -39.484 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -341.279827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.279827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.415355 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.379 local terms energy: -121.629035 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -19.923 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -316.913397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.913397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.994437 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -95.681 Base-Backbone interact. energy: 0.097 local terms energy: -119.894496 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -15.029 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -296.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.788005 (E_RNA) where: Base-Base interactions energy: -179.911 where: short stacking energy: -81.367 Base-Backbone interact. energy: -0.739 local terms energy: -116.137699 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -13.826 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -572.280193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280193 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -172.211 Base-Backbone interact. energy: 0.923 local terms energy: -181.227693 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -534.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.129498 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.088 local terms energy: -176.708378 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.189 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -546.987982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097170 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -185.945 Base-Backbone interact. energy: -0.318 local terms energy: -181.335626 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -55.647 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -499.532287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.856463 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.216 local terms energy: -160.673144 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.075 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -489.368748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.368748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393246 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -146.666 Base-Backbone interact. energy: -0.298 local terms energy: -165.939091 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -39.607 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: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -377.791431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.791431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.324670 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.664 local terms energy: -138.843491 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -27.763 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -432.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.897243 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -134.709 Base-Backbone interact. energy: 0.811 local terms energy: -163.139855 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.714 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -363.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.565598 (E_RNA) where: Base-Base interactions energy: -230.400 where: short stacking energy: -123.666 Base-Backbone interact. energy: 6.222 local terms energy: -139.387761 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -27.615 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -341.533560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.533560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593027 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.486 local terms energy: -118.504017 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -17.712 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -297.042198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.042198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091202 (E_RNA) where: Base-Base interactions energy: -175.865 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.472 local terms energy: -120.754170 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -15.106 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -572.120216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120216 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -179.773 Base-Backbone interact. energy: 1.611 local terms energy: -185.203847 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -536.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820305 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -171.151 Base-Backbone interact. energy: -1.023 local terms energy: -170.761574 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -528.445110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529562 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.016 local terms energy: -180.577052 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -54.522 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -510.401680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.401680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.539441 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -173.075 Base-Backbone interact. energy: 2.123 local terms energy: -172.369367 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -43.302 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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -461.282151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.282151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484182 (E_RNA) where: Base-Base interactions energy: -308.278 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.127 local terms energy: -153.078511 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -44.655 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -445.977858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167867 (E_RNA) where: Base-Base interactions energy: -301.598 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.873 local terms energy: -143.697101 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -40.354 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -393.940169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.948085 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.106 local terms energy: -135.649746 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -25.976 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -359.255503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.304386 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -101.910 Base-Backbone interact. energy: 0.042 local terms energy: -140.907815 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -26.932 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -327.683327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.683327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.830094 (E_RNA) where: Base-Base interactions energy: -195.361 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.690 local terms energy: -131.778829 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -23.977 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -301.929491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.929491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.055104 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -88.266 Base-Backbone interact. energy: -1.102 local terms energy: -114.333555 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -21.055 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -564.291605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325156 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -174.658 Base-Backbone interact. energy: -1.723 local terms energy: -181.328937 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -56.991 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -549.926489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.110577 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -179.571 Base-Backbone interact. energy: -0.117 local terms energy: -190.882037 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -52.735 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -506.380127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714058 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.045 local terms energy: -169.389405 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.147 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -509.853891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.853891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901010 (E_RNA) where: Base-Base interactions energy: -347.691 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.237 local terms energy: -161.973140 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -39.870 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -473.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.540416 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.715 local terms energy: -157.258288 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -43.645 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -450.288423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.343340 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.273 local terms energy: -157.575778 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -39.303 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -344.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.947258 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.999 local terms energy: -122.125655 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -331.039994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.302345 (E_RNA) where: Base-Base interactions energy: -211.115 where: short stacking energy: -106.898 Base-Backbone interact. energy: -0.758 local terms energy: -119.429373 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -20.138 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -344.311175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507574 (E_RNA) where: Base-Base interactions energy: -211.492 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.748 local terms energy: -132.267526 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -8.990 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -285.037039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.037039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.101331 (E_RNA) where: Base-Base interactions energy: -183.616 where: short stacking energy: -81.744 Base-Backbone interact. energy: 1.954 local terms energy: -103.439443 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -8.782 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -572.914401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149019 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.511 local terms energy: -192.130076 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -51.726 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: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -531.392667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437975 (E_RNA) where: Base-Base interactions energy: -352.352 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.430 local terms energy: -178.656799 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.677 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -523.060976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.060976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261325 (E_RNA) where: Base-Base interactions energy: -357.048 where: short stacking energy: -166.106 Base-Backbone interact. energy: -1.405 local terms energy: -164.808681 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -47.349 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -507.259537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566278 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -153.356 Base-Backbone interact. energy: -1.104 local terms energy: -172.097767 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -40.635 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -461.902195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.902195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.021495 (E_RNA) where: Base-Base interactions energy: -310.478 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.167 local terms energy: -151.376858 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -44.097 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: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -430.803264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.803264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.945406 (E_RNA) where: Base-Base interactions energy: -271.471 where: short stacking energy: -135.599 Base-Backbone interact. energy: -1.871 local terms energy: -157.602868 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -32.101 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -345.264617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.264617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.314069 (E_RNA) where: Base-Base interactions energy: -218.989 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.553 local terms energy: -125.772048 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -20.870 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -359.982532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.982532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.013156 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.602 local terms energy: -128.339169 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -25.430 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -337.795896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.795896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.265329 (E_RNA) where: Base-Base interactions energy: -202.693 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.556 local terms energy: -135.015439 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -25.473 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -300.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.360571 (E_RNA) where: Base-Base interactions energy: -182.947 where: short stacking energy: -89.092 Base-Backbone interact. energy: -0.626 local terms energy: -116.787872 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -11.239 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -570.173320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176878 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -171.659 Base-Backbone interact. energy: -1.906 local terms energy: -184.980243 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -54.902 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -544.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782485 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -184.526 Base-Backbone interact. energy: -0.709 local terms energy: -177.779039 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -54.781 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: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -522.552867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.601132 (E_RNA) where: Base-Base interactions energy: -347.064 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.429 local terms energy: -175.108179 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.756 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: 128 Temperature: 1.050000 Total energy: -517.770673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804017 (E_RNA) where: Base-Base interactions energy: -348.803 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.028 local terms energy: -168.972235 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -44.399 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: 128 Temperature: 1.100000 Total energy: -463.098965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.116645 (E_RNA) where: Base-Base interactions energy: -300.216 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.167 local terms energy: -162.734359 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -39.771 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -448.595138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.595138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.886355 (E_RNA) where: Base-Base interactions energy: -294.319 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.174 local terms energy: -154.393404 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.402 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -359.929175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.929175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974242 (E_RNA) where: Base-Base interactions energy: -241.973 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.697 local terms energy: -117.304684 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -13.621 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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -349.734737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.734737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.815441 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -108.541 Base-Backbone interact. energy: 1.225 local terms energy: -131.256650 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -26.331 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -308.820657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.820657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.979421 (E_RNA) where: Base-Base interactions energy: -171.904 where: short stacking energy: -82.521 Base-Backbone interact. energy: -0.492 local terms energy: -136.583537 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -13.511 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -315.778220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826878 (E_RNA) where: Base-Base interactions energy: -195.561 where: short stacking energy: -89.471 Base-Backbone interact. energy: -1.227 local terms energy: -119.038605 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -18.695 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -571.181673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184922 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -175.087 Base-Backbone interact. energy: -2.089 local terms energy: -178.123263 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -53.336 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -547.483249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670247 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -177.854 Base-Backbone interact. energy: -0.047 local terms energy: -183.592079 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -54.995 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -533.085591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172817 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.108 local terms energy: -178.628434 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -48.343 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -455.032235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.131894 (E_RNA) where: Base-Base interactions energy: -302.537 where: short stacking energy: -152.653 Base-Backbone interact. energy: 0.265 local terms energy: -152.859471 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -36.319 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -521.740301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883102 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -144.257 Base-Backbone interact. energy: -1.368 local terms energy: -175.879698 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -41.382 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -447.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.022188 (E_RNA) where: Base-Base interactions energy: -293.128 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.013 local terms energy: -154.881145 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -37.767 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -364.481985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.481985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.490925 (E_RNA) where: Base-Base interactions energy: -237.047 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.320 local terms energy: -127.123084 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -19.337 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -336.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.408057 (E_RNA) where: Base-Base interactions energy: -215.935 where: short stacking energy: -97.467 Base-Backbone interact. energy: 0.613 local terms energy: -121.085688 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -21.952 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -312.768607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.768607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.832773 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -95.564 Base-Backbone interact. energy: -0.598 local terms energy: -96.024231 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -12.940 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -298.777056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.777056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.919178 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.371 local terms energy: -111.063063 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -13.356 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -572.136882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214332 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -186.440 Base-Backbone interact. energy: -0.337 local terms energy: -191.379122 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -55.246 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -541.445407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447585 (E_RNA) where: Base-Base interactions energy: -368.766 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.965 local terms energy: -171.717070 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.779 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: 130 Temperature: 1.000000 Total energy: -521.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788016 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -171.994 Base-Backbone interact. energy: 1.456 local terms energy: -168.546384 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -47.557 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -486.619797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.678956 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.167 local terms energy: -162.621573 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -44.518 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -449.392578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.506781 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.322 local terms energy: -161.899827 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.619 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -496.096600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205411 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -164.955 Base-Backbone interact. energy: -1.033 local terms energy: -158.624290 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -43.492 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -376.436729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546867 (E_RNA) where: Base-Base interactions energy: -220.116 where: short stacking energy: -112.198 Base-Backbone interact. energy: -1.152 local terms energy: -155.279066 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -35.975 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -310.299158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.299158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361025 (E_RNA) where: Base-Base interactions energy: -190.479 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.594 local terms energy: -119.288522 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -18.239 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: 130 Temperature: 1.300000 Total energy: -318.466573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.466573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.614917 (E_RNA) where: Base-Base interactions energy: -192.571 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.749 local terms energy: -125.295125 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -16.117 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -292.531955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.531955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.648473 (E_RNA) where: Base-Base interactions energy: -182.190 where: short stacking energy: -83.014 Base-Backbone interact. energy: -2.165 local terms energy: -108.293601 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -8.729 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -567.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097902 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -176.194 Base-Backbone interact. energy: -0.305 local terms energy: -187.304329 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -537.455591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.455591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504877 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.056 local terms energy: -180.388929 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.832 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -529.463401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540784 (E_RNA) where: Base-Base interactions energy: -350.262 where: short stacking energy: -175.864 Base-Backbone interact. energy: 2.507 local terms energy: -181.785239 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -52.541 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: 131 Temperature: 1.050000 Total energy: -523.412122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.412122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477277 (E_RNA) where: Base-Base interactions energy: -341.790 where: short stacking energy: -180.079 Base-Backbone interact. energy: -0.372 local terms energy: -181.314819 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -58.945 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -445.868672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.868672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.924240 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -113.928 Base-Backbone interact. energy: 0.134 local terms energy: -141.798940 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -27.305 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -476.980888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.980888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011200 (E_RNA) where: Base-Base interactions energy: -317.259 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.159 local terms energy: -159.593566 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -43.020 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: 131 Temperature: 1.200000 Total energy: -367.349960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.349960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.464734 (E_RNA) where: Base-Base interactions energy: -221.639 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.542 local terms energy: -145.284191 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -33.217 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: 131 Temperature: 1.250000 Total energy: -336.473427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.521239 (E_RNA) where: Base-Base interactions energy: -205.523 where: short stacking energy: -99.824 Base-Backbone interact. energy: -1.479 local terms energy: -129.519971 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -17.987 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -304.884455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.884455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.884455 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.446 local terms energy: -117.904147 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -345.777262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848205 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.544 local terms energy: -119.822474 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -16.613 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -567.680238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696570 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -176.871 Base-Backbone interact. energy: -0.433 local terms energy: -171.837642 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -52.073 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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -520.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081024 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.640 local terms energy: -176.490342 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -49.228 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -526.238482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.409424 (E_RNA) where: Base-Base interactions energy: -345.029 where: short stacking energy: -181.697 Base-Backbone interact. energy: -0.068 local terms energy: -181.312330 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -54.373 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -529.076763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102341 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -178.533 Base-Backbone interact. energy: 1.190 local terms energy: -180.923022 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -55.265 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -499.975445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.171828 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.318 local terms energy: -168.618073 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -52.217 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -441.402654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.402654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.473783 (E_RNA) where: Base-Base interactions energy: -300.476 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.526 local terms energy: -140.471070 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.734 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: 132 Temperature: 1.200000 Total energy: -384.039845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039845 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.198 local terms energy: -130.769696 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -327.144895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.284368 (E_RNA) where: Base-Base interactions energy: -212.856 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.172 local terms energy: -114.255805 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -16.696 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -317.353789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.353789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.553591 (E_RNA) where: Base-Base interactions energy: -203.951 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.622 local terms energy: -112.980783 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -21.063 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -296.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.881076 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -84.840 Base-Backbone interact. energy: 0.186 local terms energy: -111.573594 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -12.497 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -566.212382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316444 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.215 local terms energy: -179.670550 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.189 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: 133 Temperature: 0.950000 Total energy: -546.902986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015827 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -186.551 Base-Backbone interact. energy: -1.117 local terms energy: -190.477904 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -56.389 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -522.807163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.931510 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -166.127 Base-Backbone interact. energy: 0.476 local terms energy: -172.853962 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -48.589 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -513.127691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.127691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.335609 (E_RNA) where: Base-Base interactions energy: -335.327 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.066 local terms energy: -177.942415 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -49.484 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -487.046555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.046555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097298 (E_RNA) where: Base-Base interactions energy: -319.142 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.133 local terms energy: -167.822380 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.788 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -465.422420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.422420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.551497 (E_RNA) where: Base-Base interactions energy: -300.404 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.886 local terms energy: -164.261474 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -43.165 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -369.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144579 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.389 local terms energy: -129.889667 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -26.695 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -310.762451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.762451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.850647 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.479 local terms energy: -103.935374 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -7.170 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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -349.399156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.399156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.399156 (E_RNA) where: Base-Base interactions energy: -220.892 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.267 local terms energy: -128.240524 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -288.606962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.606962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.935036 (E_RNA) where: Base-Base interactions energy: -167.401 where: short stacking energy: -74.211 Base-Backbone interact. energy: 2.958 local terms energy: -124.492998 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -13.673 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -587.296270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347544 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.496 local terms energy: -191.960812 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -53.493 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -540.534054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.534054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674966 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -176.659 Base-Backbone interact. energy: 0.469 local terms energy: -190.033682 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -48.838 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: 134 Temperature: 1.000000 Total energy: -523.128463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129531 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.491 local terms energy: -176.883834 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -53.468 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: 134 Temperature: 1.050000 Total energy: -496.202757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.202757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215105 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.105 local terms energy: -169.071281 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -42.954 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -467.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.100644 (E_RNA) where: Base-Base interactions energy: -321.532 where: short stacking energy: -139.849 Base-Backbone interact. energy: -1.055 local terms energy: -144.514095 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -37.469 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -458.866683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.895813 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -140.955 Base-Backbone interact. energy: -0.884 local terms energy: -143.293836 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -43.201 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -388.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932724 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -115.381 Base-Backbone interact. energy: 1.262 local terms energy: -140.552282 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -24.402 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: 134 Temperature: 1.250000 Total energy: -319.257157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.257157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.263434 (E_RNA) where: Base-Base interactions energy: -194.017 where: short stacking energy: -90.767 Base-Backbone interact. energy: -0.733 local terms energy: -124.513450 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -16.010 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: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -344.802616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.802616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.824740 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -95.006 Base-Backbone interact. energy: -1.072 local terms energy: -128.756684 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -21.685 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -291.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.785500 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.394 local terms energy: -121.685237 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -15.435 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -588.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037824 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -173.758 Base-Backbone interact. energy: 1.399 local terms energy: -186.905820 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.110 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -547.530330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697431 (E_RNA) where: Base-Base interactions energy: -361.725 where: short stacking energy: -190.333 Base-Backbone interact. energy: -0.165 local terms energy: -185.807260 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -56.097 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -522.734240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801194 (E_RNA) where: Base-Base interactions energy: -348.300 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.273 local terms energy: -174.227785 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.573 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -515.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890053 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.114 local terms energy: -172.154065 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -46.740 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -453.201060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.499073 (E_RNA) where: Base-Base interactions energy: -298.419 where: short stacking energy: -145.535 Base-Backbone interact. energy: 0.364 local terms energy: -155.443922 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -41.678 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: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -473.150898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376577 (E_RNA) where: Base-Base interactions energy: -302.573 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.065 local terms energy: -170.738717 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.131 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -398.795887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.795887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.956566 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.200 local terms energy: -145.224750 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -23.242 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: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -347.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.437357 (E_RNA) where: Base-Base interactions energy: -220.020 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.414 local terms energy: -127.002703 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -29.456 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: 135 Temperature: 1.300000 Total energy: -339.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.623459 (E_RNA) where: Base-Base interactions energy: -212.318 where: short stacking energy: -78.235 Base-Backbone interact. energy: -0.435 local terms energy: -126.871020 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -20.557 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -333.782013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.782013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.063146 (E_RNA) where: Base-Base interactions energy: -205.987 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.103 local terms energy: -127.972356 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -21.768 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -585.821286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884831 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -172.638 Base-Backbone interact. energy: 0.302 local terms energy: -185.176634 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -54.500 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: 136 Temperature: 0.950000 Total energy: -521.318961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.318961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.339430 (E_RNA) where: Base-Base interactions energy: -347.305 where: short stacking energy: -172.824 Base-Backbone interact. energy: -0.258 local terms energy: -173.776391 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -45.548 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -517.639893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.639893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779254 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -164.220 Base-Backbone interact. energy: 0.087 local terms energy: -176.136875 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -46.323 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: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -512.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.646855 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -161.327 Base-Backbone interact. energy: 1.432 local terms energy: -164.245157 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -43.178 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -485.185956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.185956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226448 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.119 local terms energy: -160.700656 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -50.853 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -454.585153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.585153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.886767 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -131.114 Base-Backbone interact. energy: 0.145 local terms energy: -160.865077 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -34.710 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -463.228405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.228405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.319409 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.460 local terms energy: -143.614508 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -40.964 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -373.311924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.311924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360832 (E_RNA) where: Base-Base interactions energy: -235.527 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.451 local terms energy: -137.382768 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -31.212 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -342.153362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208233 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.133 local terms energy: -122.752749 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -16.878 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: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -325.485234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.485234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.570441 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -99.479 Base-Backbone interact. energy: 0.720 local terms energy: -106.673202 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -20.720 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -587.876076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.876076 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.236 local terms energy: -184.947378 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -56.308 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -561.633307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710243 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.083 local terms energy: -187.470213 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.599 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -539.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.550637 (E_RNA) where: Base-Base interactions energy: -353.226 where: short stacking energy: -174.663 Base-Backbone interact. energy: -1.238 local terms energy: -185.086291 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -53.247 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -523.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963492 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.033 local terms energy: -174.504333 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.571 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: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -449.278290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.278290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.440797 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.485 local terms energy: -157.492675 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.148 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -466.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.060499 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.989 local terms energy: -157.865616 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -45.569 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: 137 Temperature: 1.200000 Total energy: -437.090060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.125385 (E_RNA) where: Base-Base interactions energy: -306.614 where: short stacking energy: -143.730 Base-Backbone interact. energy: 0.246 local terms energy: -130.757782 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -30.003 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -356.971704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.971704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049012 (E_RNA) where: Base-Base interactions energy: -225.768 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.355 local terms energy: -130.926078 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -29.998 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -397.288723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.288723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.348977 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.200 local terms energy: -139.485347 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -309.559910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.559910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.624602 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -84.895 Base-Backbone interact. energy: -0.125 local terms energy: -122.926493 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -20.139 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -592.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877893 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -180.409 Base-Backbone interact. energy: -0.405 local terms energy: -190.534473 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -532.149804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250011 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.724 local terms energy: -163.139936 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.459 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -519.045362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.045362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209439 (E_RNA) where: Base-Base interactions energy: -345.228 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.812 local terms energy: -173.168664 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.270 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -525.574902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842810 (E_RNA) where: Base-Base interactions energy: -351.132 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.184 local terms energy: -174.526522 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -53.848 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -453.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346104 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.862 local terms energy: -158.326907 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -36.984 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -488.311078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435094 (E_RNA) where: Base-Base interactions energy: -329.983 where: short stacking energy: -150.073 Base-Backbone interact. energy: 0.210 local terms energy: -158.661976 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -44.547 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: 138 Temperature: 1.200000 Total energy: -426.576101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.576101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.585680 (E_RNA) where: Base-Base interactions energy: -269.471 where: short stacking energy: -122.042 Base-Backbone interact. energy: 2.098 local terms energy: -159.212845 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -30.629 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: 138 Temperature: 1.250000 Total energy: -372.851218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.851218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.023577 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.537 local terms energy: -123.370699 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -29.452 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -356.952052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.952052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106319 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -109.199 Base-Backbone interact. energy: 2.328 local terms energy: -133.912938 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -27.299 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: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -328.261819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.261819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378029 (E_RNA) where: Base-Base interactions energy: -209.917 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.895 local terms energy: -117.565838 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -16.245 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -575.540416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684848 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.498 local terms energy: -186.591514 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.185 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: 139 Temperature: 0.950000 Total energy: -539.777772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785925 (E_RNA) where: Base-Base interactions energy: -364.402 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.206 local terms energy: -175.178096 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.263 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: 139 Temperature: 1.000000 Total energy: -560.923552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949587 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -180.956 Base-Backbone interact. energy: 1.667 local terms energy: -186.920165 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -51.910 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -512.895478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.895478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.938826 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.997 local terms energy: -164.221823 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -47.247 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: 139 Temperature: 1.100000 Total energy: -453.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.800044 (E_RNA) where: Base-Base interactions energy: -287.042 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.330 local terms energy: -166.428260 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.460 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -511.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.400422 (E_RNA) where: Base-Base interactions energy: -351.938 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.939 local terms energy: -158.522514 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -43.169 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -421.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.049990 (E_RNA) where: Base-Base interactions energy: -287.244 where: short stacking energy: -128.032 Base-Backbone interact. energy: 0.251 local terms energy: -134.056694 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -34.982 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -389.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.096452 (E_RNA) where: Base-Base interactions energy: -247.136 where: short stacking energy: -128.274 Base-Backbone interact. energy: 0.726 local terms energy: -142.686842 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -33.783 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -365.189356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.189356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206729 (E_RNA) where: Base-Base interactions energy: -238.715 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.172 local terms energy: -126.319717 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -24.884 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -320.785208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.262010 (E_RNA) where: Base-Base interactions energy: -202.687 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.529 local terms energy: -118.046171 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -21.715 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -580.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072210 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.958 local terms energy: -183.339131 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -49.989 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: 140 Temperature: 0.950000 Total energy: -544.880409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991941 (E_RNA) where: Base-Base interactions energy: -362.607 where: short stacking energy: -188.373 Base-Backbone interact. energy: -0.052 local terms energy: -182.332689 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -54.855 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -536.928121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.009845 (E_RNA) where: Base-Base interactions energy: -359.786 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.614 local terms energy: -176.609956 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.128 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: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -525.985233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.985233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.081461 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -163.898 Base-Backbone interact. energy: 0.074 local terms energy: -179.965810 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -52.701 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -492.774235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.830447 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.118 local terms energy: -167.195865 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -41.401 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -462.866563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902334 (E_RNA) where: Base-Base interactions energy: -311.437 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.362 local terms energy: -151.103271 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -38.462 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -395.512872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.551028 (E_RNA) where: Base-Base interactions energy: -254.553 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.440 local terms energy: -140.558427 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -28.293 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -363.369164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.482321 (E_RNA) where: Base-Base interactions energy: -236.685 where: short stacking energy: -115.806 Base-Backbone interact. energy: -1.089 local terms energy: -125.709063 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -27.107 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -345.672147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.672147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.738338 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -104.878 Base-Backbone interact. energy: -1.199 local terms energy: -130.405891 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -24.772 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -339.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.138677 (E_RNA) where: Base-Base interactions energy: -203.369 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.232 local terms energy: -135.538560 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -26.043 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -565.609136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644865 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.533 local terms energy: -171.898576 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.187 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -532.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616811 (E_RNA) where: Base-Base interactions energy: -353.765 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.216 local terms energy: -178.635667 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.648 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -516.240167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240186 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.112 local terms energy: -174.178225 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -515.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.492232 (E_RNA) where: Base-Base interactions energy: -349.064 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.723 local terms energy: -165.704858 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -45.783 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -475.509829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.509829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563349 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.080 local terms energy: -160.070493 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -44.710 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -470.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582942 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.849 local terms energy: -155.410684 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -33.506 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -429.807892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.807892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.844764 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.799 local terms energy: -153.522031 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.187 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -374.474372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.474372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.523184 (E_RNA) where: Base-Base interactions energy: -246.284 where: short stacking energy: -105.367 Base-Backbone interact. energy: 1.203 local terms energy: -129.443077 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -30.681 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -348.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.784410 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.298 local terms energy: -119.058431 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -20.212 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -315.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.790464 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.617 local terms energy: -121.474598 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -552.929911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946931 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.829 local terms energy: -179.015042 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -48.928 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -574.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278760 (E_RNA) where: Base-Base interactions energy: -393.564 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.362 local terms energy: -180.352888 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.311 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -515.745992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.745992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.849521 (E_RNA) where: Base-Base interactions energy: -344.529 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.036 local terms energy: -171.284527 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -46.069 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -500.155309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.155309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259968 (E_RNA) where: Base-Base interactions energy: -337.287 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.146 local terms energy: -162.826656 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.302 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: 142 Temperature: 1.100000 Total energy: -502.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607496 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.457 local terms energy: -171.265458 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -43.930 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: 142 Temperature: 1.150000 Total energy: -459.089603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.165015 (E_RNA) where: Base-Base interactions energy: -299.523 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.013 local terms energy: -159.629364 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.374 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -410.004795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.004795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.025050 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.943 local terms energy: -132.252916 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -28.094 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -402.417800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.417800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.496998 (E_RNA) where: Base-Base interactions energy: -268.643 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.752 local terms energy: -133.102879 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -22.304 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -303.271608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.271608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.284774 (E_RNA) where: Base-Base interactions energy: -187.007 where: short stacking energy: -85.490 Base-Backbone interact. energy: 0.478 local terms energy: -116.755676 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -14.242 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -308.103130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.103130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.144944 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.826 local terms energy: -110.487541 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -21.222 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -556.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025176 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.383 local terms energy: -188.105399 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -54.556 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -592.416071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523291 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -190.120 Base-Backbone interact. energy: -0.217 local terms energy: -185.181556 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -54.572 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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -545.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623499 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.468 local terms energy: -177.555220 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -46.924 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: 143 Temperature: 1.050000 Total energy: -509.434103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666281 (E_RNA) where: Base-Base interactions energy: -348.308 where: short stacking energy: -161.276 Base-Backbone interact. energy: -1.920 local terms energy: -159.438717 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -41.097 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -473.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.853805 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.114 local terms energy: -159.719998 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -38.876 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -480.196959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212968 (E_RNA) where: Base-Base interactions energy: -331.270 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.520 local terms energy: -148.423094 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.947 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -431.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462656 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.209 local terms energy: -147.088607 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -31.433 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -405.731980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776461 (E_RNA) where: Base-Base interactions energy: -262.023 where: short stacking energy: -120.282 Base-Backbone interact. energy: -1.235 local terms energy: -142.518461 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.431 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -320.836716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.894843 (E_RNA) where: Base-Base interactions energy: -206.261 where: short stacking energy: -106.017 Base-Backbone interact. energy: -0.624 local terms energy: -114.009001 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -18.372 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -307.857587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.110501 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.658 local terms energy: -123.832301 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -21.051 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -570.064162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170662 (E_RNA) where: Base-Base interactions energy: -385.308 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.931 local terms energy: -183.931649 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -54.152 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -544.477798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522076 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -187.629 Base-Backbone interact. energy: -0.622 local terms energy: -191.545104 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -56.975 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -541.712232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739604 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.023 local terms energy: -175.210077 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.946 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -521.549866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645360 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -171.968 Base-Backbone interact. energy: 0.839 local terms energy: -176.625734 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -52.292 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -492.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806726 (E_RNA) where: Base-Base interactions energy: -326.304 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.629 local terms energy: -165.874452 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -45.262 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -460.158920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.158920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.204859 (E_RNA) where: Base-Base interactions energy: -308.482 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.146 local terms energy: -151.577820 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.850 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -410.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.499804 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.404 local terms energy: -131.571669 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -379.355112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.545453 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.748 local terms energy: -128.007345 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -18.182 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -308.925579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092842 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -78.990 Base-Backbone interact. energy: -1.026 local terms energy: -134.652566 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -17.115 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -310.953259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.102014 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -81.529 Base-Backbone interact. energy: -0.663 local terms energy: -115.912560 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -15.025 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -583.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059878 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -170.393 Base-Backbone interact. energy: -1.892 local terms energy: -177.890610 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.707 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -531.983212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299465 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.154 local terms energy: -179.525317 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -47.397 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -522.471316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474725 (E_RNA) where: Base-Base interactions energy: -351.660 where: short stacking energy: -164.800 Base-Backbone interact. energy: 0.238 local terms energy: -171.052643 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.035 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -495.813214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904946 (E_RNA) where: Base-Base interactions energy: -338.023 where: short stacking energy: -149.315 Base-Backbone interact. energy: 1.341 local terms energy: -159.222561 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -45.207 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -491.318951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.318951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545233 (E_RNA) where: Base-Base interactions energy: -325.533 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.439 local terms energy: -165.573326 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -46.675 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -422.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.556159 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.446 local terms energy: -155.782431 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.524 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -437.745872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.745872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.799360 (E_RNA) where: Base-Base interactions energy: -290.607 where: short stacking energy: -128.619 Base-Backbone interact. energy: 1.332 local terms energy: -148.524025 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.402 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -368.682165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909118 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -112.882 Base-Backbone interact. energy: 0.392 local terms energy: -119.662391 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -26.217 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -345.509269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.561296 (E_RNA) where: Base-Base interactions energy: -228.117 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.849 local terms energy: -116.595588 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -22.088 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -303.695473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.733812 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -89.518 Base-Backbone interact. energy: 0.262 local terms energy: -125.637074 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -16.522 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -574.475752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510886 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -173.044 Base-Backbone interact. energy: -1.044 local terms energy: -175.872129 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.390 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -527.603780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.682721 (E_RNA) where: Base-Base interactions energy: -352.332 where: short stacking energy: -176.341 Base-Backbone interact. energy: -1.166 local terms energy: -174.185011 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.773 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -496.480490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.480490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516528 (E_RNA) where: Base-Base interactions energy: -324.070 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.617 local terms energy: -171.829515 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -35.865 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -501.044862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.044862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.045910 (E_RNA) where: Base-Base interactions energy: -336.202 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.092 local terms energy: -164.751157 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.076 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -494.768681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.005605 (E_RNA) where: Base-Base interactions energy: -322.448 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.029 local terms energy: -171.528895 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -42.767 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -458.756149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.756149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919285 (E_RNA) where: Base-Base interactions energy: -312.687 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.460 local terms energy: -145.772933 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -36.305 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -418.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.742917 (E_RNA) where: Base-Base interactions energy: -268.942 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.037 local terms energy: -149.764201 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -38.751 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -353.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.376924 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -112.699 Base-Backbone interact. energy: -1.062 local terms energy: -142.583592 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -24.985 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -359.073055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.073055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.516174 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.496 local terms energy: -108.599552 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -22.940 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -301.381555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.381555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.614497 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.226 local terms energy: -108.539041 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -14.827 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: 147 Temperature: 0.900000 Total energy: -577.733680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965485 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.429 local terms energy: -188.816000 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -53.605 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: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -521.486239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605479 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.109 local terms energy: -179.531204 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.255 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -510.661687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725660 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -156.586 Base-Backbone interact. energy: -1.565 local terms energy: -159.452334 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.806 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: 147 Temperature: 1.050000 Total energy: -474.993753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088628 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.171 local terms energy: -155.511548 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.975 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: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -474.229065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.229065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275284 (E_RNA) where: Base-Base interactions energy: -315.247 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.355 local terms energy: -158.673713 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -42.769 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -479.946819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.147979 (E_RNA) where: Base-Base interactions energy: -329.525 where: short stacking energy: -139.833 Base-Backbone interact. energy: -0.154 local terms energy: -150.469147 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -46.037 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -385.720788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720788 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.368 local terms energy: -136.597811 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -353.616560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.616560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.868417 (E_RNA) where: Base-Base interactions energy: -225.466 where: short stacking energy: -106.654 Base-Backbone interact. energy: 1.478 local terms energy: -129.880813 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -18.873 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -337.943712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.943712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.998953 (E_RNA) where: Base-Base interactions energy: -216.624 where: short stacking energy: -97.338 Base-Backbone interact. energy: -1.439 local terms energy: -119.935376 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -17.591 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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -309.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.058331 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -91.937 Base-Backbone interact. energy: 2.294 local terms energy: -114.173425 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -13.163 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -592.219813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256209 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.382 local terms energy: -180.298820 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.582 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -515.115381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.183815 (E_RNA) where: Base-Base interactions energy: -333.099 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.019 local terms energy: -182.066619 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -46.482 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: 148 Temperature: 1.000000 Total energy: -518.921779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327367 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.540 local terms energy: -178.472404 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -44.832 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -502.601022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.677743 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.356 local terms energy: -174.960909 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -519.724844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809587 (E_RNA) where: Base-Base interactions energy: -352.997 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.107 local terms energy: -166.706083 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -44.275 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: 148 Temperature: 1.150000 Total energy: -452.878691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.901361 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.072 local terms energy: -145.089793 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -38.223 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -391.105004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.105004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197398 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -127.709 Base-Backbone interact. energy: 0.669 local terms energy: -139.183032 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -37.659 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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -336.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.885551 (E_RNA) where: Base-Base interactions energy: -217.692 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.743 local terms energy: -118.450338 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -25.508 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -318.977845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.009570 (E_RNA) where: Base-Base interactions energy: -198.809 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.205 local terms energy: -119.995594 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -27.550 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -335.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797988 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.534 local terms energy: -119.363748 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -21.704 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -578.276234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.276234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354394 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -174.124 Base-Backbone interact. energy: 0.467 local terms energy: -178.766081 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -55.019 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849843 (E_RNA) where: Base-Base interactions energy: -366.100 where: short stacking energy: -177.685 Base-Backbone interact. energy: 0.518 local terms energy: -179.268451 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -52.209 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: 149 Temperature: 1.000000 Total energy: -528.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.257163 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.201 local terms energy: -167.431922 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -511.129187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.129187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175343 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -166.620 Base-Backbone interact. energy: 0.231 local terms energy: -152.089224 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.162 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -493.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697354 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.492 local terms energy: -157.536180 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -38.549 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -468.356627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.356627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.362065 (E_RNA) where: Base-Base interactions energy: -302.992 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.818 local terms energy: -164.551604 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -45.039 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: 149 Temperature: 1.200000 Total energy: -361.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798097 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -118.016 Base-Backbone interact. energy: -0.608 local terms energy: -132.716696 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -26.176 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -361.445950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.445950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.488780 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -107.041 Base-Backbone interact. energy: -1.182 local terms energy: -116.784390 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -17.905 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -314.286228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.286228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.390362 (E_RNA) where: Base-Base interactions energy: -195.286 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.198 local terms energy: -118.906019 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -22.531 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -312.095597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.095597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.274386 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.535 local terms energy: -115.631807 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -14.316 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: 150 Temperature: 0.900000 Total energy: -585.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608870 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.545 local terms energy: -187.079761 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -53.279 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -535.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469377 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.205 local terms energy: -172.319144 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -42.396 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -524.040236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.054104 (E_RNA) where: Base-Base interactions energy: -352.560 where: short stacking energy: -160.816 Base-Backbone interact. energy: -1.147 local terms energy: -170.347662 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -42.954 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -508.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789433 (E_RNA) where: Base-Base interactions energy: -347.076 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.167 local terms energy: -161.546685 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.107 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -499.902915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.902915 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.374 local terms energy: -159.631860 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -453.222500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.222500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.298296 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.603 local terms energy: -152.183364 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.827 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -389.675929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813396 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -131.501 Base-Backbone interact. energy: 1.636 local terms energy: -146.596598 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -29.727 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -380.689343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.689343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244636 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.496 local terms energy: -135.361151 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -27.287 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -342.052996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.052996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070090 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -98.621 Base-Backbone interact. energy: -0.859 local terms energy: -119.050769 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -19.507 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -311.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.881190 (E_RNA) where: Base-Base interactions energy: -206.280 where: short stacking energy: -88.315 Base-Backbone interact. energy: 0.219 local terms energy: -105.819967 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -17.303 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -580.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549569 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -180.992 Base-Backbone interact. energy: -2.098 local terms energy: -188.942287 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -55.618 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -556.559919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559919 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -180.293 Base-Backbone interact. energy: -0.006 local terms energy: -174.373819 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -517.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519640 (E_RNA) where: Base-Base interactions energy: -355.853 where: short stacking energy: -166.183 Base-Backbone interact. energy: -1.935 local terms energy: -159.732071 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -46.250 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: 151 Temperature: 1.050000 Total energy: -518.621348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656628 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -156.634 Base-Backbone interact. energy: -1.095 local terms energy: -166.033859 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.106 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -496.439650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.439650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.543579 (E_RNA) where: Base-Base interactions energy: -343.701 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.148 local terms energy: -152.694329 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -42.155 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -433.069383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.069383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.191818 (E_RNA) where: Base-Base interactions energy: -276.135 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.118 local terms energy: -156.939282 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -33.702 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -408.397483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.397483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.036517 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.899 local terms energy: -149.700297 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -311.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.231670 (E_RNA) where: Base-Base interactions energy: -182.481 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.534 local terms energy: -129.216097 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -22.574 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -332.201942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.201942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.344348 (E_RNA) where: Base-Base interactions energy: -198.458 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.079 local terms energy: -133.807825 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -27.577 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -288.719750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.719750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.965334 (E_RNA) where: Base-Base interactions energy: -185.912 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.461 local terms energy: -102.592617 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -12.230 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -566.197919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422665 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -177.282 Base-Backbone interact. energy: -0.116 local terms energy: -193.237719 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -55.577 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -583.728253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.737631 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -173.218 Base-Backbone interact. energy: -2.040 local terms energy: -179.624205 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -54.425 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -522.823332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.823332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856075 (E_RNA) where: Base-Base interactions energy: -353.179 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.592 local terms energy: -169.085293 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.569 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: 152 Temperature: 1.050000 Total energy: -519.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.105591 (E_RNA) where: Base-Base interactions energy: -358.753 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.220 local terms energy: -161.133024 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -44.973 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -479.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672380 (E_RNA) where: Base-Base interactions energy: -314.243 where: short stacking energy: -147.885 Base-Backbone interact. energy: -1.490 local terms energy: -163.939965 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -39.814 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -446.562195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.562195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.835589 (E_RNA) where: Base-Base interactions energy: -297.502 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.044 local terms energy: -149.290304 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.510 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -435.035716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.035716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.213374 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.488 local terms energy: -149.649681 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -40.113 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -331.930037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.930037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.241668 (E_RNA) where: Base-Base interactions energy: -202.486 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.811 local terms energy: -128.945613 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -25.672 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -308.503575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.503575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.681023 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -97.539 Base-Backbone interact. energy: 2.488 local terms energy: -114.691859 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -16.565 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -318.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475874 (E_RNA) where: Base-Base interactions energy: -200.666 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.636 local terms energy: -117.173493 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -15.158 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -563.053471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099909 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.189 local terms energy: -183.588134 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -563.269245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274483 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -166.592 Base-Backbone interact. energy: -1.261 local terms energy: -180.933952 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.245 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -520.801693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993064 (E_RNA) where: Base-Base interactions energy: -360.036 where: short stacking energy: -149.542 Base-Backbone interact. energy: -1.570 local terms energy: -159.387725 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -38.875 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -526.238288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.238288 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.439 local terms energy: -170.240511 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -498.778649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.778649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.847169 (E_RNA) where: Base-Base interactions energy: -335.454 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.100 local terms energy: -163.293077 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -46.142 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -491.469529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535866 (E_RNA) where: Base-Base interactions energy: -336.411 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.653 local terms energy: -154.471541 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.243 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -434.287630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.287630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.340592 (E_RNA) where: Base-Base interactions energy: -287.632 where: short stacking energy: -138.572 Base-Backbone interact. energy: -0.110 local terms energy: -146.598246 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -34.722 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -322.148674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.148674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202687 (E_RNA) where: Base-Base interactions energy: -200.789 where: short stacking energy: -104.938 Base-Backbone interact. energy: 0.212 local terms energy: -121.625445 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -19.652 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -323.170701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.170701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.247310 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -94.667 Base-Backbone interact. energy: 0.433 local terms energy: -110.992246 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -18.424 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: 153 Temperature: 1.350000 Total energy: -307.518263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.518263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.603057 (E_RNA) where: Base-Base interactions energy: -196.017 where: short stacking energy: -94.136 Base-Backbone interact. energy: -2.812 local terms energy: -108.773453 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -10.345 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -576.860040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946813 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -178.955 Base-Backbone interact. energy: -0.637 local terms energy: -178.965198 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -51.197 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -556.224343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281954 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.265 local terms energy: -176.911789 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.764 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: 154 Temperature: 1.000000 Total energy: -530.538683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.538683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608858 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -162.274 Base-Backbone interact. energy: 1.181 local terms energy: -172.673244 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -47.477 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -503.918023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.918023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943296 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.040 local terms energy: -163.758462 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -43.340 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: 154 Temperature: 1.100000 Total energy: -491.728164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.728164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728164 (E_RNA) where: Base-Base interactions energy: -325.637 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.266 local terms energy: -165.824622 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -482.670633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742106 (E_RNA) where: Base-Base interactions energy: -323.311 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.069 local terms energy: -159.361410 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.885 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -421.364763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.364763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.897065 (E_RNA) where: Base-Base interactions energy: -285.009 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.505 local terms energy: -136.383286 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -325.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.535577 (E_RNA) where: Base-Base interactions energy: -192.161 where: short stacking energy: -97.925 Base-Backbone interact. energy: -1.596 local terms energy: -131.779253 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -16.816 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -333.549319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.549319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758100 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.434 local terms energy: -129.795565 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -21.825 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -297.901256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.152277 (E_RNA) where: Base-Base interactions energy: -189.034 where: short stacking energy: -86.531 Base-Backbone interact. energy: 0.326 local terms energy: -109.444250 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -4.522 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -576.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362806 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -180.631 Base-Backbone interact. energy: -1.277 local terms energy: -185.027951 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -55.036 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -545.865672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904379 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -178.552 Base-Backbone interact. energy: -0.377 local terms energy: -177.664769 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.523 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: 155 Temperature: 1.000000 Total energy: -543.083520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.083520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101726 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -168.543 Base-Backbone interact. energy: 0.116 local terms energy: -176.715674 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.013 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: 155 Temperature: 1.050000 Total energy: -502.399464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.399464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.404958 (E_RNA) where: Base-Base interactions energy: -334.914 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.120 local terms energy: -167.371572 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.472 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -477.816278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.816278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.022690 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -148.150 Base-Backbone interact. energy: -0.335 local terms energy: -146.678920 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -42.561 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -488.748616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.748616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.773881 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -141.003 Base-Backbone interact. energy: 0.908 local terms energy: -167.222312 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -40.278 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: 155 Temperature: 1.200000 Total energy: -425.293387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.293387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.324214 (E_RNA) where: Base-Base interactions energy: -284.546 where: short stacking energy: -135.072 Base-Backbone interact. energy: 0.380 local terms energy: -141.158301 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.987 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -323.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.712524 (E_RNA) where: Base-Base interactions energy: -191.561 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.276 local terms energy: -131.875459 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -17.940 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -336.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.498176 (E_RNA) where: Base-Base interactions energy: -213.826 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.417 local terms energy: -122.255204 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -21.702 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -301.063415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.063415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.276171 (E_RNA) where: Base-Base interactions energy: -191.775 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.725 local terms energy: -108.776010 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -14.221 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -576.464437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464437 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -181.750 Base-Backbone interact. energy: 0.367 local terms energy: -196.677735 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -548.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984554 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -166.217 Base-Backbone interact. energy: 0.270 local terms energy: -176.367851 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.041 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: 156 Temperature: 1.000000 Total energy: -522.062552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214546 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -149.282 Base-Backbone interact. energy: -1.209 local terms energy: -171.717351 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -44.066 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: 156 Temperature: 1.050000 Total energy: -489.997480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.997480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.045673 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.824 local terms energy: -163.558432 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -44.251 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -487.191301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.191301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205671 (E_RNA) where: Base-Base interactions energy: -319.643 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.752 local terms energy: -166.809946 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -40.387 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -424.676061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.676061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.824571 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.558 local terms energy: -150.089638 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -26.336 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: 156 Temperature: 1.200000 Total energy: -449.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.460824 (E_RNA) where: Base-Base interactions energy: -296.616 where: short stacking energy: -146.425 Base-Backbone interact. energy: 0.346 local terms energy: -153.191374 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -42.832 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -325.442849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.442849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.504964 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.353 local terms energy: -128.548135 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -24.681 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -326.261948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.386704 (E_RNA) where: Base-Base interactions energy: -202.927 where: short stacking energy: -93.393 Base-Backbone interact. energy: -0.424 local terms energy: -123.035023 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -19.870 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -287.532714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.532714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554431 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -88.500 Base-Backbone interact. energy: -1.079 local terms energy: -103.657700 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -13.043 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -553.575756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686234 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -175.831 Base-Backbone interact. energy: -0.185 local terms energy: -176.281119 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -50.550 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -545.180577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.180577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.180577 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.754 local terms energy: -167.576866 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -531.398064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442669 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.226 local terms energy: -168.242251 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -46.191 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -505.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849516 (E_RNA) where: Base-Base interactions energy: -326.577 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.156 local terms energy: -179.116798 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -486.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940006 (E_RNA) where: Base-Base interactions energy: -323.723 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.527 local terms energy: -162.689776 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -41.917 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -460.324515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.518747 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.065 local terms energy: -166.122244 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -42.994 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -413.893015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.893015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.915348 (E_RNA) where: Base-Base interactions energy: -268.826 where: short stacking energy: -125.506 Base-Backbone interact. energy: 1.129 local terms energy: -146.218398 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -34.732 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -352.683100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.683100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888897 (E_RNA) where: Base-Base interactions energy: -226.965 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.457 local terms energy: -125.466440 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -21.818 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: 157 Temperature: 1.300000 Total energy: -346.550101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.668830 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.746 local terms energy: -129.011950 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -16.578 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: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -316.494403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.494403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.521337 (E_RNA) where: Base-Base interactions energy: -193.774 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.332 local terms energy: -122.415496 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -23.257 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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -566.399157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591303 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.246 local terms energy: -185.201557 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -51.076 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -554.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370756 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -171.680 Base-Backbone interact. energy: 0.247 local terms energy: -181.668008 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -49.466 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -535.227396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246136 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.464 local terms energy: -176.640249 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -44.571 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -512.238488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.309520 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.042 local terms energy: -160.317637 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.638 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -464.857842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.857842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888403 (E_RNA) where: Base-Base interactions energy: -305.051 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.184 local terms energy: -159.653241 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -44.822 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -482.557028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.572084 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.174 local terms energy: -159.864397 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.680 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -430.476380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.990843 (E_RNA) where: Base-Base interactions energy: -271.667 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.163 local terms energy: -159.160392 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -35.741 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -337.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.634227 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.690 local terms energy: -127.947705 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -20.349 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -354.750559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.397863 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.359 local terms energy: -133.036124 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.647 (S_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: 158 Temperature: 1.350000 Total energy: -303.745421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.745421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895934 (E_RNA) where: Base-Base interactions energy: -177.611 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.729 local terms energy: -125.555984 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -15.407 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -558.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442117 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.065 local terms energy: -176.862456 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -43.132 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: 159 Temperature: 0.950000 Total energy: -553.518346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687143 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -161.347 Base-Backbone interact. energy: 0.037 local terms energy: -175.202521 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.479 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: 159 Temperature: 1.000000 Total energy: -526.897469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967766 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -163.704 Base-Backbone interact. energy: 0.449 local terms energy: -167.168614 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.317 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -526.873468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888442 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.340 local terms energy: -177.712766 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -51.338 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: 159 Temperature: 1.100000 Total energy: -451.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.301656 (E_RNA) where: Base-Base interactions energy: -298.950 where: short stacking energy: -139.544 Base-Backbone interact. energy: -0.941 local terms energy: -151.410162 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -36.158 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -477.373913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.373913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.404407 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.385 local terms energy: -149.090666 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.758 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -426.188065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.188065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.203413 (E_RNA) where: Base-Base interactions energy: -279.578 where: short stacking energy: -131.209 Base-Backbone interact. energy: 1.665 local terms energy: -148.290339 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -34.133 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: 159 Temperature: 1.250000 Total energy: -362.823341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.823341 (E_RNA) where: Base-Base interactions energy: -232.886 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.661 local terms energy: -129.276032 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -318.627750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.627750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.754249 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -108.068 Base-Backbone interact. energy: 2.000 local terms energy: -129.196071 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -25.316 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -304.078235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.078235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167510 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -95.797 Base-Backbone interact. energy: 0.155 local terms energy: -107.404633 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -15.497 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -563.561498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663692 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -176.337 Base-Backbone interact. energy: 1.867 local terms energy: -175.275277 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.223 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -549.869927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965207 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.889 local terms energy: -175.533531 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.920 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: 160 Temperature: 1.000000 Total energy: -529.250707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388995 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -163.178 Base-Backbone interact. energy: 2.095 local terms energy: -169.516913 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.311 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -506.108784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.108784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.511213 (E_RNA) where: Base-Base interactions energy: -330.219 where: short stacking energy: -158.985 Base-Backbone interact. energy: 0.557 local terms energy: -176.848911 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.402 (S_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: 160 Temperature: 1.100000 Total energy: -454.191605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222576 (E_RNA) where: Base-Base interactions energy: -292.495 where: short stacking energy: -146.198 Base-Backbone interact. energy: -1.012 local terms energy: -160.716017 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.882 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: 160 Temperature: 1.150000 Total energy: -466.051796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.214843 (E_RNA) where: Base-Base interactions energy: -299.332 where: short stacking energy: -142.958 Base-Backbone interact. energy: -1.236 local terms energy: -165.646891 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -38.625 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -421.782122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.782122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.867538 (E_RNA) where: Base-Base interactions energy: -279.672 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.216 local terms energy: -141.979542 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -29.929 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: 160 Temperature: 1.250000 Total energy: -344.059033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225946 (E_RNA) where: Base-Base interactions energy: -209.573 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.391 local terms energy: -134.261358 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -22.728 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -326.838479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.903460 (E_RNA) where: Base-Base interactions energy: -203.555 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.113 local terms energy: -123.235467 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -22.884 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -294.554323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.641107 (E_RNA) where: Base-Base interactions energy: -179.768 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.306 local terms energy: -114.567813 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -13.722 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -564.650367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.706788 (E_RNA) where: Base-Base interactions energy: -376.528 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.397 local terms energy: -187.781208 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.645 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -539.083830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096518 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -162.858 Base-Backbone interact. energy: 0.443 local terms energy: -174.447559 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -40.209 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -531.529908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.646199 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.332 local terms energy: -163.347440 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -45.225 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -519.001244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181190 (E_RNA) where: Base-Base interactions energy: -346.384 where: short stacking energy: -175.102 Base-Backbone interact. energy: 0.209 local terms energy: -173.006106 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.963 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -455.062675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.062675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120302 (E_RNA) where: Base-Base interactions energy: -294.399 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.995 local terms energy: -159.726352 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -40.178 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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -436.225245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.225245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.281269 (E_RNA) where: Base-Base interactions energy: -277.660 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.015 local terms energy: -158.605485 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.662 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: 161 Temperature: 1.200000 Total energy: -436.984946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.133424 (E_RNA) where: Base-Base interactions energy: -284.509 where: short stacking energy: -139.630 Base-Backbone interact. energy: -0.436 local terms energy: -152.189097 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -38.167 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -355.665810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.665810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.733234 (E_RNA) where: Base-Base interactions energy: -243.897 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.813 local terms energy: -111.023738 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -15.908 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -308.071574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.071574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.111603 (E_RNA) where: Base-Base interactions energy: -182.600 where: short stacking energy: -91.737 Base-Backbone interact. energy: 1.164 local terms energy: -126.674978 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -20.596 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -285.412649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.412649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.413080 (E_RNA) where: Base-Base interactions energy: -181.877 where: short stacking energy: -88.500 Base-Backbone interact. energy: 0.759 local terms energy: -104.294812 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -12.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -562.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089405 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.475 local terms energy: -177.251683 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.203 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: 162 Temperature: 0.950000 Total energy: -547.008704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029004 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.481 local terms energy: -173.090001 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -41.366 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -541.437887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.437887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.510580 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -155.869 Base-Backbone interact. energy: 0.240 local terms energy: -175.593206 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -44.571 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: 162 Temperature: 1.050000 Total energy: -513.466741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.567342 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.145 local terms energy: -174.643597 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -45.504 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: 162 Temperature: 1.100000 Total energy: -458.450938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.463822 (E_RNA) where: Base-Base interactions energy: -300.702 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.305 local terms energy: -157.456478 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.343 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -449.512903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.512903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.678598 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.136 local terms energy: -158.540090 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.505 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -367.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.700240 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -112.316 Base-Backbone interact. energy: -1.023 local terms energy: -132.474496 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.007 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -363.299091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.601422 (E_RNA) where: Base-Base interactions energy: -230.522 where: short stacking energy: -110.906 Base-Backbone interact. energy: 5.361 local terms energy: -138.440556 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -27.871 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -310.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.727985 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.266 local terms energy: -112.598889 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -13.564 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -321.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.117837 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.847 local terms energy: -113.034307 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -18.295 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -568.641497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711708 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -166.321 Base-Backbone interact. energy: 5.753 local terms energy: -180.330343 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -51.228 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: 163 Temperature: 0.950000 Total energy: -544.578766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631704 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -174.579 Base-Backbone interact. energy: -0.904 local terms energy: -173.772684 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -46.580 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: 163 Temperature: 1.000000 Total energy: -531.173232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.173232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.350651 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.385 local terms energy: -174.942292 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.022 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -521.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953968 (E_RNA) where: Base-Base interactions energy: -343.765 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.007 local terms energy: -178.182221 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -53.918 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: 163 Temperature: 1.100000 Total energy: -467.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.255635 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.972 local terms energy: -152.835946 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.344 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -451.005939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.005939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.057005 (E_RNA) where: Base-Base interactions energy: -295.354 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.023 local terms energy: -155.679376 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.913 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: 163 Temperature: 1.200000 Total energy: -335.295047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.295047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.545507 (E_RNA) where: Base-Base interactions energy: -221.283 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.733 local terms energy: -113.529827 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -18.516 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -360.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469784 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -106.706 Base-Backbone interact. energy: 0.189 local terms energy: -114.160604 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -23.725 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -327.846845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.846845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.886134 (E_RNA) where: Base-Base interactions energy: -207.558 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.631 local terms energy: -119.697041 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -22.534 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -297.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.927889 (E_RNA) where: Base-Base interactions energy: -196.574 where: short stacking energy: -86.188 Base-Backbone interact. energy: 0.577 local terms energy: -101.930408 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -13.522 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -566.008140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022975 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.106 local terms energy: -190.695454 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -50.315 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: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -534.444504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527549 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -175.573 Base-Backbone interact. energy: 0.033 local terms energy: -164.197837 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -46.648 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -538.545013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.545013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.649857 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -187.924 Base-Backbone interact. energy: -0.098 local terms energy: -178.906225 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -55.672 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -545.311902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.311902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.497996 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.187 local terms energy: -172.429354 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -51.878 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: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -451.476543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.476543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.586728 (E_RNA) where: Base-Base interactions energy: -310.042 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.249 local terms energy: -141.295974 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.963 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -451.860700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.089019 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.864 local terms energy: -151.594597 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -44.262 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -375.151694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151694 (E_RNA) where: Base-Base interactions energy: -232.220 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.688 local terms energy: -142.243800 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -337.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.647823 (E_RNA) where: Base-Base interactions energy: -196.810 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.639 local terms energy: -140.198755 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -20.236 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -362.813163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.813163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977478 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.126 local terms energy: -139.456032 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -22.919 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -305.643336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.643336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860490 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.644 local terms energy: -116.570044 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -11.172 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -548.686475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.757487 (E_RNA) where: Base-Base interactions energy: -368.427 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.180 local terms energy: -180.150660 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.689 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: 165 Temperature: 0.950000 Total energy: -516.753740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.770200 (E_RNA) where: Base-Base interactions energy: -335.811 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -180.958093 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -44.817 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -547.564045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.682484 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -176.067 Base-Backbone interact. energy: 0.521 local terms energy: -161.076144 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -45.444 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -528.738253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.738253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.822081 (E_RNA) where: Base-Base interactions energy: -356.510 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.330 local terms energy: -171.982435 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.746 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -450.226510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.226510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349805 (E_RNA) where: Base-Base interactions energy: -296.076 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.330 local terms energy: -153.944107 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.861 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -462.738417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.792641 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.317 local terms energy: -156.125798 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.581 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: 165 Temperature: 1.200000 Total energy: -322.250633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.250633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.285970 (E_RNA) where: Base-Base interactions energy: -203.401 where: short stacking energy: -111.290 Base-Backbone interact. energy: 0.888 local terms energy: -119.772378 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -22.004 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -377.080354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.080354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106374 (E_RNA) where: Base-Base interactions energy: -238.577 where: short stacking energy: -103.516 Base-Backbone interact. energy: -1.142 local terms energy: -137.387574 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -28.047 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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -299.075434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.075434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.224059 (E_RNA) where: Base-Base interactions energy: -187.217 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.796 local terms energy: -111.211397 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -17.544 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -301.314339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.314339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.431104 (E_RNA) where: Base-Base interactions energy: -186.623 where: short stacking energy: -89.378 Base-Backbone interact. energy: 4.618 local terms energy: -119.425741 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -14.599 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -548.063215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177006 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.144 local terms energy: -174.482388 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.135 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -490.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.510076 (E_RNA) where: Base-Base interactions energy: -330.438 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.117 local terms energy: -159.955550 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -35.602 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -550.608541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725959 (E_RNA) where: Base-Base interactions energy: -379.079 where: short stacking energy: -177.863 Base-Backbone interact. energy: -0.538 local terms energy: -171.109614 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.680 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -533.802570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912277 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -155.553 Base-Backbone interact. energy: 0.472 local terms energy: -169.525773 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -44.432 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -458.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.747450 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -132.431 Base-Backbone interact. energy: -0.560 local terms energy: -159.176417 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -32.470 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -435.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.881879 (E_RNA) where: Base-Base interactions energy: -289.048 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.113 local terms energy: -146.720910 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.883 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -374.491714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.634871 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -127.529 Base-Backbone interact. energy: -1.262 local terms energy: -131.487604 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.769 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: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -313.587645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.587645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.684477 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -99.956 Base-Backbone interact. energy: -1.054 local terms energy: -114.885030 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -21.364 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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -315.085039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085039 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.821 local terms energy: -114.283363 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -309.934580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.934580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136757 (E_RNA) where: Base-Base interactions energy: -188.964 where: short stacking energy: -90.861 Base-Backbone interact. energy: 0.130 local terms energy: -121.303201 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -19.887 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -555.510946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576037 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.032 local terms energy: -187.768786 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -55.031 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: 167 Temperature: 0.950000 Total energy: -548.193331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434071 (E_RNA) where: Base-Base interactions energy: -371.547 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.260 local terms energy: -176.626902 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.041 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -498.739745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809918 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.203 local terms energy: -163.292685 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -40.778 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: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -509.795496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954333 (E_RNA) where: Base-Base interactions energy: -350.825 where: short stacking energy: -164.255 Base-Backbone interact. energy: -1.117 local terms energy: -158.013088 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -39.491 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: 167 Temperature: 1.100000 Total energy: -464.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.974207 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.105 local terms energy: -155.032315 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.919 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -388.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864324 (E_RNA) where: Base-Base interactions energy: -249.510 where: short stacking energy: -116.429 Base-Backbone interact. energy: 2.271 local terms energy: -141.625579 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -26.050 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -427.423652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.496267 (E_RNA) where: Base-Base interactions energy: -282.988 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.332 local terms energy: -144.176845 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -32.122 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: 167 Temperature: 1.250000 Total energy: -309.486168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.486168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.547199 (E_RNA) where: Base-Base interactions energy: -191.211 where: short stacking energy: -89.955 Base-Backbone interact. energy: 3.011 local terms energy: -121.348030 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -15.952 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -298.484866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.484866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.682524 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -88.768 Base-Backbone interact. energy: 0.619 local terms energy: -113.647926 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -13.406 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: 167 Temperature: 1.350000 Total energy: -320.636254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.636254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.668327 (E_RNA) where: Base-Base interactions energy: -197.527 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.329 local terms energy: -122.812336 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -16.320 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -558.984495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013565 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.737 local terms energy: -180.377849 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -545.828433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260943 (E_RNA) where: Base-Base interactions energy: -381.311 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.193 local terms energy: -164.756409 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -48.049 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -514.611976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.652905 (E_RNA) where: Base-Base interactions energy: -343.943 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.823 local terms energy: -169.886546 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -50.387 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -510.937223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.017789 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.083 local terms energy: -174.829204 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -47.971 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -472.773528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.773528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.792236 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.498 local terms energy: -164.581571 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -39.043 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: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -413.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.192907 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.091 local terms energy: -148.344604 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -30.156 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: 168 Temperature: 1.200000 Total energy: -435.300327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.300327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.355574 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -142.884 Base-Backbone interact. energy: 0.907 local terms energy: -141.711202 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -37.278 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -315.096822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.096822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331697 (E_RNA) where: Base-Base interactions energy: -183.199 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.167 local terms energy: -131.965903 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -21.064 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -353.998920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039716 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -103.552 Base-Backbone interact. energy: -0.503 local terms energy: -123.724326 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -18.365 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -286.101743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.120791 (E_RNA) where: Base-Base interactions energy: -178.192 where: short stacking energy: -74.256 Base-Backbone interact. energy: 2.889 local terms energy: -110.818114 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -10.453 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -571.872885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881384 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -184.190 Base-Backbone interact. energy: -0.153 local terms energy: -184.691303 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.857 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: 169 Temperature: 0.950000 Total energy: -529.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050415 (E_RNA) where: Base-Base interactions energy: -347.710 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.406 local terms energy: -181.934059 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -53.347 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -527.511424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.511424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.635630 (E_RNA) where: Base-Base interactions energy: -348.570 where: short stacking energy: -158.395 Base-Backbone interact. energy: -1.059 local terms energy: -178.006535 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -44.167 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -521.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.740345 (E_RNA) where: Base-Base interactions energy: -342.896 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.010 local terms energy: -178.834930 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -51.322 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -461.019380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.019380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056005 (E_RNA) where: Base-Base interactions energy: -295.053 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.738 local terms energy: -165.265314 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.912 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: 169 Temperature: 1.150000 Total energy: -450.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.538377 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.635 local terms energy: -149.509544 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -41.359 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -401.522081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.522081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.565669 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -136.582 Base-Backbone interact. energy: -0.708 local terms energy: -144.628908 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -35.602 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -322.910469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.910469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.921858 (E_RNA) where: Base-Base interactions energy: -190.726 where: short stacking energy: -92.193 Base-Backbone interact. energy: -2.531 local terms energy: -129.664047 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -17.855 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -322.878585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.087381 (E_RNA) where: Base-Base interactions energy: -200.757 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.239 local terms energy: -122.091667 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -15.695 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -291.057826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.057826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.172704 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.155 local terms energy: -125.500041 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -15.932 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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -572.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164516 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -169.481 Base-Backbone interact. energy: 0.244 local terms energy: -184.986649 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.666 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -554.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056752 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -191.552 Base-Backbone interact. energy: -0.491 local terms energy: -182.871864 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -56.010 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: 170 Temperature: 1.000000 Total energy: -534.522687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.522687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552819 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -172.809 Base-Backbone interact. energy: 0.217 local terms energy: -177.654679 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.068 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -523.337334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.337334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.607688 (E_RNA) where: Base-Base interactions energy: -363.880 where: short stacking energy: -156.984 Base-Backbone interact. energy: -1.308 local terms energy: -158.419468 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -46.259 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -494.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382702 (E_RNA) where: Base-Base interactions energy: -325.198 where: short stacking energy: -150.879 Base-Backbone interact. energy: -1.677 local terms energy: -167.508190 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -45.062 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: 170 Temperature: 1.150000 Total energy: -425.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.818814 (E_RNA) where: Base-Base interactions energy: -273.795 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.193 local terms energy: -151.831072 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -34.911 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -385.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.041570 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -124.147 Base-Backbone interact. energy: -0.216 local terms energy: -133.532658 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.205 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -323.466929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.466929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484043 (E_RNA) where: Base-Base interactions energy: -218.431 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.217 local terms energy: -104.836123 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -20.455 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -312.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.715699 (E_RNA) where: Base-Base interactions energy: -197.684 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.358 local terms energy: -114.673238 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -19.855 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -327.699287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.699287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.845462 (E_RNA) where: Base-Base interactions energy: -216.832 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.209 local terms energy: -110.803729 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -12.930 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -560.172167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261385 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.241 local terms energy: -175.615865 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.971 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -540.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.749957 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -183.102 Base-Backbone interact. energy: 0.535 local terms energy: -174.559580 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.139 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -522.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.159552 (E_RNA) where: Base-Base interactions energy: -346.986 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.645 local terms energy: -174.529032 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -51.171 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -538.385978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.385978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428907 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.363 local terms energy: -166.525917 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.433 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -477.286393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.286393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.687280 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.624 local terms energy: -170.577351 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -45.138 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -443.907902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.907902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.926831 (E_RNA) where: Base-Base interactions energy: -284.812 where: short stacking energy: -148.116 Base-Backbone interact. energy: 0.419 local terms energy: -159.533875 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -37.038 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -440.529821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.529821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.883973 (E_RNA) where: Base-Base interactions energy: -301.196 where: short stacking energy: -132.527 Base-Backbone interact. energy: -0.167 local terms energy: -139.520919 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -29.396 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -332.064012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.064012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.156350 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.547 local terms energy: -118.449083 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -19.456 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -337.861573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.861573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.120345 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.972 local terms energy: -126.044182 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -21.467 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -328.157767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.157767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.157767 (E_RNA) where: Base-Base interactions energy: -204.328 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.419 local terms energy: -123.410604 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -564.254673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351082 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.044 local terms energy: -178.910744 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -47.550 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -542.681346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774824 (E_RNA) where: Base-Base interactions energy: -357.653 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.447 local terms energy: -184.675257 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -55.827 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -541.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337755 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -171.342 Base-Backbone interact. energy: -1.885 local terms energy: -180.983886 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -52.482 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -506.710491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846401 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.374 local terms energy: -163.738752 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -42.948 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -499.271014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323964 (E_RNA) where: Base-Base interactions energy: -331.852 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.337 local terms energy: -167.135538 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.392 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -453.354862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.354862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417232 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.044 local terms energy: -149.705749 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -34.281 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -459.317385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.317385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357774 (E_RNA) where: Base-Base interactions energy: -308.072 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.830 local terms energy: -150.455500 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.648 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -336.250286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.332977 (E_RNA) where: Base-Base interactions energy: -197.899 where: short stacking energy: -95.227 Base-Backbone interact. energy: 0.104 local terms energy: -138.538358 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -24.759 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -305.467848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.467848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.908978 (E_RNA) where: Base-Base interactions energy: -184.101 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.821 local terms energy: -120.987391 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -15.006 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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -309.416029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.416029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.570803 (E_RNA) where: Base-Base interactions energy: -190.339 where: short stacking energy: -97.354 Base-Backbone interact. energy: 0.963 local terms energy: -120.194757 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -19.324 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -567.098766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170526 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -180.478 Base-Backbone interact. energy: 1.912 local terms energy: -174.294380 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.182 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -550.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.451612 (E_RNA) where: Base-Base interactions energy: -360.997 where: short stacking energy: -177.394 Base-Backbone interact. energy: -0.004 local terms energy: -189.449963 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -54.996 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: 173 Temperature: 1.000000 Total energy: -547.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078813 (E_RNA) where: Base-Base interactions energy: -377.418 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.111 local terms energy: -169.549831 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -501.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.343550 (E_RNA) where: Base-Base interactions energy: -326.652 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.082 local terms energy: -174.609117 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.005 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -503.798991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.798991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959528 (E_RNA) where: Base-Base interactions energy: -339.874 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.205 local terms energy: -163.880363 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -47.027 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -438.251683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.251683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.479803 (E_RNA) where: Base-Base interactions energy: -284.228 where: short stacking energy: -128.889 Base-Backbone interact. energy: 0.709 local terms energy: -154.960462 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.589 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: 173 Temperature: 1.200000 Total energy: -437.517458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.517458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.566787 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -143.890 Base-Backbone interact. energy: -2.242 local terms energy: -134.031247 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -33.034 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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -325.696893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.696893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.784651 (E_RNA) where: Base-Base interactions energy: -213.843 where: short stacking energy: -102.152 Base-Backbone interact. energy: 3.900 local terms energy: -115.841312 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -18.287 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: 173 Temperature: 1.300000 Total energy: -337.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.532530 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.340 local terms energy: -128.074588 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -26.293 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: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -300.238530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.238530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.641821 (E_RNA) where: Base-Base interactions energy: -179.225 where: short stacking energy: -84.210 Base-Backbone interact. energy: -0.219 local terms energy: -121.197326 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -13.467 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -548.330459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391811 (E_RNA) where: Base-Base interactions energy: -368.105 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.087 local terms energy: -180.200180 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -50.511 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: 174 Temperature: 0.950000 Total energy: -557.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754217 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.538 local terms energy: -180.151067 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.874 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -519.168781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225431 (E_RNA) where: Base-Base interactions energy: -341.884 where: short stacking energy: -163.035 Base-Backbone interact. energy: -1.001 local terms energy: -176.340367 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.912 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -505.092758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.191320 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.027 local terms energy: -165.450485 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.377 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -487.786412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.786412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.837614 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.888 local terms energy: -154.670714 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -39.578 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -466.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539573 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.772 local terms energy: -157.972463 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -37.149 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -463.143242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.143242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.691718 (E_RNA) where: Base-Base interactions energy: -306.171 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.736 local terms energy: -156.784850 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.030 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -351.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.584137 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -106.805 Base-Backbone interact. energy: 0.566 local terms energy: -115.602658 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -19.533 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -323.074842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.074842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.253613 (E_RNA) where: Base-Base interactions energy: -198.337 where: short stacking energy: -105.666 Base-Backbone interact. energy: 0.176 local terms energy: -125.092561 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -18.394 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -288.154505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.284187 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -93.383 Base-Backbone interact. energy: 1.082 local terms energy: -106.199138 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.027 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -554.988801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992502 (E_RNA) where: Base-Base interactions energy: -365.804 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.640 local terms energy: -188.548739 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -53.109 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -560.091569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304014 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -174.222 Base-Backbone interact. energy: 0.221 local terms energy: -178.381642 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.040 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -522.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.831560 (E_RNA) where: Base-Base interactions energy: -361.701 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.078 local terms energy: -161.053241 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.547 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -533.974874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056365 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.327 local terms energy: -177.196485 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.863 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -494.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235814 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.378 local terms energy: -168.340636 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -492.826110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959817 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.057 local terms energy: -158.975700 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.743 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: 175 Temperature: 1.200000 Total energy: -440.065051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.065051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093899 (E_RNA) where: Base-Base interactions energy: -287.703 where: short stacking energy: -132.320 Base-Backbone interact. energy: -0.438 local terms energy: -151.952375 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.349 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -349.803398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.950424 (E_RNA) where: Base-Base interactions energy: -231.444 where: short stacking energy: -102.754 Base-Backbone interact. energy: -2.131 local terms energy: -116.375633 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -21.286 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -339.181677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.181677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.656797 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -103.322 Base-Backbone interact. energy: 2.675 local terms energy: -116.580430 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -24.491 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -296.517763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.517763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.813952 (E_RNA) where: Base-Base interactions energy: -178.008 where: short stacking energy: -86.827 Base-Backbone interact. energy: 2.339 local terms energy: -121.144876 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -12.321 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -571.179376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244820 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.161 local terms energy: -190.615554 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -51.488 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -532.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607413 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.028 local terms energy: -178.322677 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.173 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -525.570329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624356 (E_RNA) where: Base-Base interactions energy: -359.871 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.757 local terms energy: -164.996189 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -43.407 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: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -524.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960576 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.176 local terms energy: -166.143509 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.900 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -523.083689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.083689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.335410 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.618 local terms energy: -165.888743 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -39.383 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -478.460040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765401 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.729 local terms energy: -164.610912 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -40.886 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -433.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773855 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.083 local terms energy: -143.344312 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.065 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -372.230304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.255690 (E_RNA) where: Base-Base interactions energy: -247.093 where: short stacking energy: -124.334 Base-Backbone interact. energy: 4.970 local terms energy: -130.132358 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -26.177 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: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -339.491256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598589 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -95.241 Base-Backbone interact. energy: 0.788 local terms energy: -136.995540 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -25.363 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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -300.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.024902 (E_RNA) where: Base-Base interactions energy: -187.262 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.062 local terms energy: -113.701175 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -18.119 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -554.420622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.420622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.420622 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.509 local terms energy: -179.091998 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -526.580801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770120 (E_RNA) where: Base-Base interactions energy: -351.112 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.036 local terms energy: -175.622314 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -47.563 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -517.436787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.462807 (E_RNA) where: Base-Base interactions energy: -338.752 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.294 local terms energy: -178.416730 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -53.553 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -513.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013784 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -146.996 Base-Backbone interact. energy: -1.110 local terms energy: -168.995713 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -41.657 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -523.510800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562859 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.089 local terms energy: -163.339351 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.930 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: 177 Temperature: 1.150000 Total energy: -462.235082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276953 (E_RNA) where: Base-Base interactions energy: -320.820 where: short stacking energy: -166.475 Base-Backbone interact. energy: 1.683 local terms energy: -143.139699 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.997 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -425.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.138754 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -133.891 Base-Backbone interact. energy: -0.100 local terms energy: -151.931095 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -42.165 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: 177 Temperature: 1.250000 Total energy: -372.906942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.906942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.421360 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.962 local terms energy: -134.096237 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -31.498 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -352.886074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.886074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.896891 (E_RNA) where: Base-Base interactions energy: -220.018 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.712 local terms energy: -132.166622 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -18.905 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: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -335.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697923 (E_RNA) where: Base-Base interactions energy: -207.750 where: short stacking energy: -102.801 Base-Backbone interact. energy: 0.235 local terms energy: -128.183887 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -18.782 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -553.525381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.691553 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -176.557 Base-Backbone interact. energy: 0.621 local terms energy: -177.048930 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -44.421 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -534.206991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.206991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260992 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.319 local terms energy: -178.986286 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.999 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -540.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393221 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.071 local terms energy: -174.004299 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -46.421 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: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -496.217988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.217988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317533 (E_RNA) where: Base-Base interactions energy: -325.909 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.723 local terms energy: -169.685651 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -42.395 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -463.276134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.444724 (E_RNA) where: Base-Base interactions energy: -304.706 where: short stacking energy: -143.503 Base-Backbone interact. energy: -0.272 local terms energy: -158.466159 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -37.114 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -462.735595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.743052 (E_RNA) where: Base-Base interactions energy: -318.696 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.250 local terms energy: -143.797113 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -36.767 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -453.962715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.962715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057303 (E_RNA) where: Base-Base interactions energy: -303.696 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.882 local terms energy: -149.479866 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -35.958 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: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -382.535767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.535767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556251 (E_RNA) where: Base-Base interactions energy: -249.473 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.181 local terms energy: -132.902369 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -25.737 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -319.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.700264 (E_RNA) where: Base-Base interactions energy: -193.093 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.266 local terms energy: -126.340867 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -18.433 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -324.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737116 (E_RNA) where: Base-Base interactions energy: -210.484 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.209 local terms energy: -114.043868 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -17.790 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -567.011616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016875 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -176.716 Base-Backbone interact. energy: -0.014 local terms energy: -175.118938 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.195 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -548.370834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415466 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -163.820 Base-Backbone interact. energy: 0.131 local terms energy: -167.548834 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -44.968 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -524.850111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880536 (E_RNA) where: Base-Base interactions energy: -354.381 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.479 local terms energy: -170.019845 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.674 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: 179 Temperature: 1.050000 Total energy: -495.499951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553136 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.757 local terms energy: -165.965387 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -39.750 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -470.161375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.161375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.308445 (E_RNA) where: Base-Base interactions energy: -319.369 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.243 local terms energy: -150.696266 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -39.107 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -438.838701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.838701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.952718 (E_RNA) where: Base-Base interactions energy: -288.115 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.449 local terms energy: -150.388761 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.637 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -454.451804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.451804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.458631 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -134.837 Base-Backbone interact. energy: -0.732 local terms energy: -131.600649 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -33.598 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -331.099162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.099162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.306285 (E_RNA) where: Base-Base interactions energy: -199.309 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.705 local terms energy: -131.291958 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -22.591 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -370.853171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.853171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.995662 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -123.498 Base-Backbone interact. energy: 5.857 local terms energy: -128.051968 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -29.260 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -306.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.791348 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.008 local terms energy: -109.565380 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -12.678 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: 180 Temperature: 0.900000 Total energy: -564.422890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500166 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.703 local terms energy: -184.147487 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -556.496907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559470 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.986 local terms energy: -182.507301 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -48.160 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -520.014353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357683 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.822 local terms energy: -176.477226 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -53.877 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -504.960647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.960647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.155082 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.728 local terms energy: -160.432818 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -41.735 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: 180 Temperature: 1.100000 Total energy: -508.032692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.032692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.046960 (E_RNA) where: Base-Base interactions energy: -336.756 where: short stacking energy: -170.768 Base-Backbone interact. energy: 3.806 local terms energy: -175.096633 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -52.288 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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -445.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.017266 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.480 local terms energy: -147.983818 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -38.660 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: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -420.235912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.235912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.240357 (E_RNA) where: Base-Base interactions energy: -275.427 where: short stacking energy: -126.772 Base-Backbone interact. energy: -0.153 local terms energy: -144.660210 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -33.513 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -319.949909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077564 (E_RNA) where: Base-Base interactions energy: -197.516 where: short stacking energy: -90.142 Base-Backbone interact. energy: 1.181 local terms energy: -123.742180 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -17.704 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -302.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797188 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.865 local terms energy: -114.477233 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -332.323847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.323847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397165 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.381 local terms energy: -141.308924 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -26.641 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -564.681812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.787175 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.823 local terms energy: -177.360617 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -45.912 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -521.579801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619450 (E_RNA) where: Base-Base interactions energy: -349.556 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.317 local terms energy: -171.747031 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.627 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -538.397359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487118 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.314 local terms energy: -163.564913 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.232 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -506.340140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.593535 (E_RNA) where: Base-Base interactions energy: -336.600 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.250 local terms energy: -169.742567 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -43.132 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -491.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.696581 (E_RNA) where: Base-Base interactions energy: -329.799 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.165 local terms energy: -161.732534 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -47.845 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: 181 Temperature: 1.150000 Total energy: -413.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.840156 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -122.157 Base-Backbone interact. energy: -1.977 local terms energy: -152.301190 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -31.732 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -422.784289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.784289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.873506 (E_RNA) where: Base-Base interactions energy: -280.675 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.233 local terms energy: -141.965015 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -32.613 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -342.672794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.672794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.686479 (E_RNA) where: Base-Base interactions energy: -207.339 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.389 local terms energy: -134.958211 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -18.418 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -301.739406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.739406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130243 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -91.145 Base-Backbone interact. energy: -1.321 local terms energy: -103.783832 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -10.196 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -326.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.194466 (E_RNA) where: Base-Base interactions energy: -200.197 where: short stacking energy: -90.818 Base-Backbone interact. energy: -1.470 local terms energy: -124.528101 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -10.901 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -560.891039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009224 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.834 local terms energy: -184.852323 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -49.185 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -542.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.342133 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.708 local terms energy: -183.138944 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -50.602 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -535.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.484864 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -157.303 Base-Backbone interact. energy: 0.318 local terms energy: -166.373763 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -43.555 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -531.737529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959065 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -185.895 Base-Backbone interact. energy: -0.038 local terms energy: -170.266789 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -53.733 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: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -486.969250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.135088 (E_RNA) where: Base-Base interactions energy: -328.901 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.764 local terms energy: -157.470090 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.082 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -401.400412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.400412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.498968 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.360 local terms energy: -148.785644 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -31.018 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -443.499389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.499389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.754929 (E_RNA) where: Base-Base interactions energy: -294.358 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.035 local terms energy: -149.361423 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -40.539 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: 182 Temperature: 1.250000 Total energy: -362.313739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.507258 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.235 local terms energy: -130.790917 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -20.000 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -339.404099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.404099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456606 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.635 local terms energy: -130.907702 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -26.984 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: 182 Temperature: 1.350000 Total energy: -304.729738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.729738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.979423 (E_RNA) where: Base-Base interactions energy: -191.269 where: short stacking energy: -89.916 Base-Backbone interact. energy: 0.046 local terms energy: -113.756390 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.874 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -552.702125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796872 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.483 local terms energy: -185.092439 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -46.222 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -547.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751978 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -168.260 Base-Backbone interact. energy: 1.230 local terms energy: -176.001170 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.372 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: 183 Temperature: 1.000000 Total energy: -519.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.193456 (E_RNA) where: Base-Base interactions energy: -345.564 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.337 local terms energy: -173.292637 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -45.375 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -508.391333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.461629 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.593 local terms energy: -166.164472 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -44.012 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -461.210818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.210818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325868 (E_RNA) where: Base-Base interactions energy: -305.146 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.473 local terms energy: -155.706891 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -44.835 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -477.458201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.458201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471737 (E_RNA) where: Base-Base interactions energy: -313.413 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.050 local terms energy: -164.008957 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.750 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -442.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.028330 (E_RNA) where: Base-Base interactions energy: -294.064 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.504 local terms energy: -148.460028 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.839 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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -341.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.988428 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -106.671 Base-Backbone interact. energy: 2.813 local terms energy: -127.733161 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -18.446 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: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -326.477512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.477512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568122 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.491 local terms energy: -117.125148 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -18.872 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -306.468171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.468171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.607448 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.356 local terms energy: -111.467142 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -21.171 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -566.961809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968464 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -179.616 Base-Backbone interact. energy: -0.644 local terms energy: -171.485234 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.504 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: 184 Temperature: 0.950000 Total energy: -539.531764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.531764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.609281 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.148 local terms energy: -173.740516 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -46.137 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -518.269425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.375008 (E_RNA) where: Base-Base interactions energy: -341.265 where: short stacking energy: -174.462 Base-Backbone interact. energy: -0.090 local terms energy: -177.019886 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.901 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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -505.163466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.163466 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.313 local terms energy: -166.437893 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -457.858271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.858271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033455 (E_RNA) where: Base-Base interactions energy: -301.549 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.308 local terms energy: -156.176833 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -33.678 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -447.523164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.523164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.564908 (E_RNA) where: Base-Base interactions energy: -289.408 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.080 local terms energy: -158.076559 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.405 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -450.882739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.882739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.978834 (E_RNA) where: Base-Base interactions energy: -290.140 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.544 local terms energy: -160.294270 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -43.721 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -351.344940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.344940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414566 (E_RNA) where: Base-Base interactions energy: -224.016 where: short stacking energy: -114.333 Base-Backbone interact. energy: 0.055 local terms energy: -127.454319 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -21.706 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -313.261174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.261174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.577952 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -89.083 Base-Backbone interact. energy: -1.479 local terms energy: -130.314048 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -19.650 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: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -303.676187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.748826 (E_RNA) where: Base-Base interactions energy: -203.139 where: short stacking energy: -102.628 Base-Backbone interact. energy: 0.398 local terms energy: -101.007678 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -14.200 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -564.491958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503443 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.162 local terms energy: -187.638820 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.591 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -522.178686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240726 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.332 local terms energy: -185.901601 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.208 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -511.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.901403 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -167.624 Base-Backbone interact. energy: -1.173 local terms energy: -179.537341 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.322 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -515.757929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.863034 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.511 local terms energy: -162.085377 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -51.186 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -435.296731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.296731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.362546 (E_RNA) where: Base-Base interactions energy: -280.153 where: short stacking energy: -143.013 Base-Backbone interact. energy: 0.870 local terms energy: -156.079289 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -38.459 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -452.977714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.977714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.083634 (E_RNA) where: Base-Base interactions energy: -294.560 where: short stacking energy: -143.594 Base-Backbone interact. energy: -0.715 local terms energy: -157.809002 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -35.379 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -425.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.951685 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.408 local terms energy: -147.293682 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -33.205 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: 185 Temperature: 1.250000 Total energy: -352.084412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.084412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.150017 (E_RNA) where: Base-Base interactions energy: -223.935 where: short stacking energy: -107.332 Base-Backbone interact. energy: -1.546 local terms energy: -126.669177 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -22.054 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -313.837328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.837328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.224524 (E_RNA) where: Base-Base interactions energy: -192.274 where: short stacking energy: -106.719 Base-Backbone interact. energy: 3.564 local terms energy: -125.514002 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -18.802 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -294.924553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.286273 (E_RNA) where: Base-Base interactions energy: -190.195 where: short stacking energy: -93.009 Base-Backbone interact. energy: -0.057 local terms energy: -105.034434 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -11.261 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -557.266251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271694 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -174.198 Base-Backbone interact. energy: 2.204 local terms energy: -172.638874 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -46.666 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -520.251107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393603 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.343 local terms energy: -177.742264 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.625 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -536.493236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.624222 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.275 local terms energy: -173.131490 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.873 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -517.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525346 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.008 local terms energy: -168.559738 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -52.059 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -438.565879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.565879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.766849 (E_RNA) where: Base-Base interactions energy: -292.929 where: short stacking energy: -148.336 Base-Backbone interact. energy: 0.533 local terms energy: -146.370495 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.044 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: 186 Temperature: 1.150000 Total energy: -442.837408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.837408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.197320 (E_RNA) where: Base-Base interactions energy: -293.989 where: short stacking energy: -133.139 Base-Backbone interact. energy: -1.042 local terms energy: -148.166645 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -31.533 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -412.485255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.485255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.585115 (E_RNA) where: Base-Base interactions energy: -277.738 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.245 local terms energy: -134.602083 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.139 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -353.245201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.245201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.261346 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -105.232 Base-Backbone interact. energy: -0.563 local terms energy: -122.719079 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -25.167 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -304.984961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.984961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.150329 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.202 local terms energy: -105.577482 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -9.726 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -300.766941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025458 (E_RNA) where: Base-Base interactions energy: -194.465 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.062 local terms energy: -106.497895 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -15.433 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -540.425041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433486 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -164.795 Base-Backbone interact. energy: -1.038 local terms energy: -173.523459 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.640 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: 187 Temperature: 0.950000 Total energy: -544.981717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.981717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992732 (E_RNA) where: Base-Base interactions energy: -348.002 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.491 local terms energy: -196.499827 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -52.963 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -517.792235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.792235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.917713 (E_RNA) where: Base-Base interactions energy: -346.453 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.008 local terms energy: -171.456570 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.500 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -451.254692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.254692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290262 (E_RNA) where: Base-Base interactions energy: -283.988 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.284 local terms energy: -167.018264 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -40.225 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: 187 Temperature: 1.100000 Total energy: -501.234187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.234187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322801 (E_RNA) where: Base-Base interactions energy: -333.447 where: short stacking energy: -158.764 Base-Backbone interact. energy: -1.567 local terms energy: -166.309015 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -44.555 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -438.843942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.843942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.909565 (E_RNA) where: Base-Base interactions energy: -281.862 where: short stacking energy: -142.513 Base-Backbone interact. energy: -1.343 local terms energy: -155.705255 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -31.974 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: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -449.165381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.165381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.217901 (E_RNA) where: Base-Base interactions energy: -298.969 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.695 local terms energy: -149.553928 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -37.906 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: 187 Temperature: 1.250000 Total energy: -345.960516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.960516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.107305 (E_RNA) where: Base-Base interactions energy: -214.562 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.457 local terms energy: -131.088757 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -23.475 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -350.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.473906 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.991 local terms energy: -118.348715 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -18.487 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -302.229983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.229983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.329955 (E_RNA) where: Base-Base interactions energy: -196.047 where: short stacking energy: -91.777 Base-Backbone interact. energy: -0.519 local terms energy: -105.763861 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -13.053 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: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -562.805860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.967745 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.262 local terms energy: -175.548587 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.241 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -542.056374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062281 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -181.930 Base-Backbone interact. energy: -0.179 local terms energy: -186.762789 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -55.964 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -534.093858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138148 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -175.336 Base-Backbone interact. energy: -0.160 local terms energy: -185.887300 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -52.070 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -446.300649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.300649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352241 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -147.350 Base-Backbone interact. energy: -1.061 local terms energy: -166.372095 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -45.097 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -471.850601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.850601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.853124 (E_RNA) where: Base-Base interactions energy: -303.917 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.061 local terms energy: -167.875351 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -43.179 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: 188 Temperature: 1.150000 Total energy: -434.292212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.292212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.467468 (E_RNA) where: Base-Base interactions energy: -288.073 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.079 local terms energy: -146.316159 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -39.313 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -407.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.971848 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -131.506 Base-Backbone interact. energy: -0.179 local terms energy: -160.324832 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -38.208 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -332.971216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.971216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.202507 (E_RNA) where: Base-Base interactions energy: -190.668 where: short stacking energy: -91.580 Base-Backbone interact. energy: -1.254 local terms energy: -141.280868 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -20.904 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -349.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452678 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.139 local terms energy: -132.344048 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.477 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -289.595025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.595025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810866 (E_RNA) where: Base-Base interactions energy: -179.061 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.001 local terms energy: -110.749239 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -10.453 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -574.104765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332372 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.295 local terms energy: -179.820233 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -49.794 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -533.139384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198742 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -170.985 Base-Backbone interact. energy: 1.417 local terms energy: -190.193923 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -55.113 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -538.982434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016243 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -178.359 Base-Backbone interact. energy: -1.470 local terms energy: -179.942955 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.865 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -502.667974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.667974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924786 (E_RNA) where: Base-Base interactions energy: -338.358 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.037 local terms energy: -164.529683 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.035 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -443.513052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.513052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.697657 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -133.589 Base-Backbone interact. energy: 0.703 local terms energy: -155.388522 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.936 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -433.877861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.877861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.078774 (E_RNA) where: Base-Base interactions energy: -287.273 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.391 local terms energy: -146.414307 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -33.935 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: 189 Temperature: 1.200000 Total energy: -387.149000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.149000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192507 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.293 local terms energy: -137.193068 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -28.203 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: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -336.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.526450 (E_RNA) where: Base-Base interactions energy: -205.099 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.190 local terms energy: -131.236929 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.518 (S_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: 189 Temperature: 1.300000 Total energy: -333.783550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.235181 (E_RNA) where: Base-Base interactions energy: -211.445 where: short stacking energy: -106.840 Base-Backbone interact. energy: -0.238 local terms energy: -122.551666 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -27.897 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -302.150701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.400158 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -92.582 Base-Backbone interact. energy: 1.302 local terms energy: -113.984384 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -20.067 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -582.181694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389392 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -176.533 Base-Backbone interact. energy: 2.270 local terms energy: -174.500878 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -48.564 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -563.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.136276 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.090 local terms energy: -192.851439 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -56.231 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -526.976018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.976018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211843 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -179.234 Base-Backbone interact. energy: -0.414 local terms energy: -168.246387 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.609 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -500.920429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.920429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.920429 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.310 local terms energy: -176.306362 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -450.112040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.112040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.113166 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.285 local terms energy: -155.239628 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -41.776 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -457.678439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.909057 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -144.481 Base-Backbone interact. energy: -2.218 local terms energy: -164.587051 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -40.343 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -374.594763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692866 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -124.256 Base-Backbone interact. energy: 0.922 local terms energy: -130.069463 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -27.791 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -325.020398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.020398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022547 (E_RNA) where: Base-Base interactions energy: -201.430 where: short stacking energy: -99.280 Base-Backbone interact. energy: -0.180 local terms energy: -123.412223 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -17.450 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -341.054889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.528891 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.397 local terms energy: -117.939175 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -26.513 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -303.141150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.141150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.244838 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -93.819 Base-Backbone interact. energy: 0.543 local terms energy: -113.254672 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -17.584 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -581.955473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987594 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.322 local terms energy: -177.414010 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.114 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -553.544230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.665145 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -190.395 Base-Backbone interact. energy: 0.356 local terms energy: -190.940789 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -51.774 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -538.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.647009 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.037 local terms energy: -177.597982 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.331 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -515.808607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.808607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.827119 (E_RNA) where: Base-Base interactions energy: -340.178 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.003 local terms energy: -175.646350 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -53.398 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -444.983162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047480 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.336 local terms energy: -149.999227 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -28.862 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: 191 Temperature: 1.150000 Total energy: -451.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802715 (E_RNA) where: Base-Base interactions energy: -284.317 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.626 local terms energy: -166.859782 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -42.912 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -351.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.628624 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.141 local terms energy: -137.851455 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -20.381 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -366.779935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.878058 (E_RNA) where: Base-Base interactions energy: -239.661 where: short stacking energy: -125.084 Base-Backbone interact. energy: 0.750 local terms energy: -127.967381 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -22.046 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -341.057927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.057927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.163459 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.128 local terms energy: -135.723233 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -28.541 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -309.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272121 (E_RNA) where: Base-Base interactions energy: -180.034 where: short stacking energy: -86.318 Base-Backbone interact. energy: 0.886 local terms energy: -130.123182 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -12.248 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: 192 Temperature: 0.900000 Total energy: -555.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259346 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -187.703 Base-Backbone interact. energy: -0.125 local terms energy: -194.872980 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -55.376 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -580.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336807 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.586 local terms energy: -170.236511 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -44.916 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -526.880995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906268 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -179.570 Base-Backbone interact. energy: -0.051 local terms energy: -177.177590 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.789 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -518.211156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244946 (E_RNA) where: Base-Base interactions energy: -346.363 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.340 local terms energy: -171.541776 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.160 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -453.504248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.504248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.619017 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.156 local terms energy: -138.998441 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -30.726 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -393.854417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.878581 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -139.796 Base-Backbone interact. energy: -1.420 local terms energy: -137.893198 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -34.115 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -379.512938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.512938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583537 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -119.616 Base-Backbone interact. energy: 5.657 local terms energy: -134.815015 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -27.735 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -355.822791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.822791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.904948 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.546 local terms energy: -126.480430 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -21.766 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -322.232165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.232165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801472 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -91.516 Base-Backbone interact. energy: 2.073 local terms energy: -121.716657 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -322.671087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.671087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852966 (E_RNA) where: Base-Base interactions energy: -193.150 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.270 local terms energy: -129.433117 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -15.350 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: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -557.829439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.838320 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -184.145 Base-Backbone interact. energy: -0.136 local terms energy: -194.099033 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -53.857 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: 193 Temperature: 0.950000 Total energy: -579.132630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.132630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179888 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -176.444 Base-Backbone interact. energy: 1.044 local terms energy: -176.167789 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -46.164 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -527.219693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.289480 (E_RNA) where: Base-Base interactions energy: -339.617 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.927 local terms energy: -186.745898 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.384 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: 193 Temperature: 1.050000 Total energy: -500.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865758 (E_RNA) where: Base-Base interactions energy: -329.389 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.048 local terms energy: -171.429630 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -45.926 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -457.941345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.941345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.031134 (E_RNA) where: Base-Base interactions energy: -298.495 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.032 local terms energy: -159.504182 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -43.509 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: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -409.281620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.281620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.299736 (E_RNA) where: Base-Base interactions energy: -263.770 where: short stacking energy: -137.499 Base-Backbone interact. energy: -1.423 local terms energy: -144.107340 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -32.393 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -399.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.071606 (E_RNA) where: Base-Base interactions energy: -265.263 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.240 local terms energy: -133.568719 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -23.753 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -359.521463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.521463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.523492 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -101.554 Base-Backbone interact. energy: 0.331 local terms energy: -137.919523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -23.121 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -313.209595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.418914 (E_RNA) where: Base-Base interactions energy: -190.057 where: short stacking energy: -97.301 Base-Backbone interact. energy: 0.040 local terms energy: -123.402134 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -21.582 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -296.546211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.546211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.832349 (E_RNA) where: Base-Base interactions energy: -177.638 where: short stacking energy: -81.021 Base-Backbone interact. energy: -1.005 local terms energy: -118.189432 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -9.197 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -576.988776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024206 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.330 local terms energy: -177.112084 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -45.535 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -539.496432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.496432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645414 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.008 local terms energy: -191.333518 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -51.064 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -531.924482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.029397 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.130 local terms energy: -184.420723 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -54.125 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: 194 Temperature: 1.050000 Total energy: -519.393405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.393405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.738794 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.096 local terms energy: -177.776489 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -56.237 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -462.448863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559212 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.577 local terms energy: -155.059153 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -44.933 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -417.123216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.123216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.388239 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.325 local terms energy: -144.679949 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -34.879 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -371.013271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.013271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.457325 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -111.526 Base-Backbone interact. energy: -1.210 local terms energy: -130.659762 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -22.893 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -348.831825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.831825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889805 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -91.850 Base-Backbone interact. energy: 4.268 local terms energy: -132.438158 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -20.155 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -313.845398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288044 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.148 local terms energy: -111.475643 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -21.568 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -298.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.501818 (E_RNA) where: Base-Base interactions energy: -192.053 where: short stacking energy: -96.027 Base-Backbone interact. energy: 1.061 local terms energy: -107.509144 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -567.557382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615519 (E_RNA) where: Base-Base interactions energy: -382.028 where: short stacking energy: -180.087 Base-Backbone interact. energy: -0.114 local terms energy: -185.473349 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -48.903 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -533.918994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.918994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997030 (E_RNA) where: Base-Base interactions energy: -357.203 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.865 local terms energy: -175.928649 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -46.712 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -521.353885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464869 (E_RNA) where: Base-Base interactions energy: -340.431 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.192 local terms energy: -180.842620 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.914 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: 195 Temperature: 1.050000 Total energy: -484.212947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.212947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284441 (E_RNA) where: Base-Base interactions energy: -318.998 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.795 local terms energy: -164.491699 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -40.512 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -479.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653715 (E_RNA) where: Base-Base interactions energy: -320.633 where: short stacking energy: -145.318 Base-Backbone interact. energy: -0.105 local terms energy: -158.915443 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -41.212 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -411.319016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.319016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.442601 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -132.179 Base-Backbone interact. energy: 0.523 local terms energy: -155.040940 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -34.569 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -378.765568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.835880 (E_RNA) where: Base-Base interactions energy: -247.745 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.063 local terms energy: -131.027922 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.570 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -389.574861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.574861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671696 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -122.680 Base-Backbone interact. energy: -1.736 local terms energy: -129.529950 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -29.503 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -301.711361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.711361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862465 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -76.717 Base-Backbone interact. energy: 1.225 local terms energy: -127.799864 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -13.643 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -304.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.123419 (E_RNA) where: Base-Base interactions energy: -182.027 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.271 local terms energy: -121.825683 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -17.359 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -553.083846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102580 (E_RNA) where: Base-Base interactions energy: -367.243 where: short stacking energy: -195.000 Base-Backbone interact. energy: -0.137 local terms energy: -185.721836 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -53.955 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: 196 Temperature: 0.950000 Total energy: -550.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.003794 (E_RNA) where: Base-Base interactions energy: -365.891 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.106 local terms energy: -185.006769 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -49.822 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: 196 Temperature: 1.000000 Total energy: -525.502586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.502586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574951 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.015 local terms energy: -173.810559 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.535 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -496.525957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.525957 (E_RNA) where: Base-Base interactions energy: -339.019 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.221 local terms energy: -157.286221 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -470.508506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649867 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.401 local terms energy: -158.965236 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -39.309 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -388.862353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990724 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.180 local terms energy: -133.160740 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -26.848 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -380.200472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223993 (E_RNA) where: Base-Base interactions energy: -247.895 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.501 local terms energy: -131.827732 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -28.454 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -378.432598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524146 (E_RNA) where: Base-Base interactions energy: -237.563 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.273 local terms energy: -140.688238 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -24.507 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -314.492202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.492202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.697737 (E_RNA) where: Base-Base interactions energy: -187.926 where: short stacking energy: -93.154 Base-Backbone interact. energy: -1.238 local terms energy: -125.533737 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -17.407 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -314.705498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.838134 (E_RNA) where: Base-Base interactions energy: -199.571 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.481 local terms energy: -114.786532 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -15.285 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -547.095497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.185383 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.644 local terms energy: -168.283109 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.592 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -534.514799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589525 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -175.186 Base-Backbone interact. energy: 0.726 local terms energy: -182.753381 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.016 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -535.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507467 (E_RNA) where: Base-Base interactions energy: -372.279 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.533 local terms energy: -162.694699 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -47.154 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: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -488.088446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.106032 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.325 local terms energy: -153.497503 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -33.595 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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -469.268354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.464891 (E_RNA) where: Base-Base interactions energy: -307.011 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.447 local terms energy: -162.007352 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -41.209 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -416.621233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.621233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.672594 (E_RNA) where: Base-Base interactions energy: -273.089 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.166 local terms energy: -142.418015 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.876 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: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -374.469704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.469704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498302 (E_RNA) where: Base-Base interactions energy: -237.233 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.337 local terms energy: -136.927906 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -28.428 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -374.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.454172 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.571 local terms energy: -128.903364 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -29.612 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -322.733323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.733323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.890653 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.205 local terms energy: -116.396116 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -18.181 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -297.919239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.090990 (E_RNA) where: Base-Base interactions energy: -192.674 where: short stacking energy: -92.925 Base-Backbone interact. energy: -1.592 local terms energy: -103.824683 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -21.346 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -543.300075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356867 (E_RNA) where: Base-Base interactions energy: -353.270 where: short stacking energy: -179.938 Base-Backbone interact. energy: 0.630 local terms energy: -190.717527 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -53.234 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -539.454261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544790 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.247 local terms energy: -176.061437 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -53.291 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -543.320685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388964 (E_RNA) where: Base-Base interactions energy: -362.141 where: short stacking energy: -157.470 Base-Backbone interact. energy: 0.546 local terms energy: -181.794249 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -46.757 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -461.978505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.978505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.151679 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.676 local terms energy: -156.516347 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.009 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -489.335263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.419590 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.071 local terms energy: -162.109975 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.789 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -453.262225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.262225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.262225 (E_RNA) where: Base-Base interactions energy: -312.635 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.620 local terms energy: -140.007210 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -411.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.886232 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -130.112 Base-Backbone interact. energy: -0.863 local terms energy: -138.449945 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -28.832 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -331.395132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.794514 (E_RNA) where: Base-Base interactions energy: -205.210 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.832 local terms energy: -125.753283 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -21.075 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -311.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.054455 (E_RNA) where: Base-Base interactions energy: -201.330 where: short stacking energy: -101.162 Base-Backbone interact. energy: 0.734 local terms energy: -111.458696 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -18.250 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -308.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.289634 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.191 local terms energy: -119.295295 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -10.591 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -539.614705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636413 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.079 local terms energy: -181.085725 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -53.819 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: 199 Temperature: 0.950000 Total energy: -536.995815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007448 (E_RNA) where: Base-Base interactions energy: -350.431 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.154 local terms energy: -186.423069 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -54.024 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -531.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.689212 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.004 local terms energy: -183.555752 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -55.486 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -476.928232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090852 (E_RNA) where: Base-Base interactions energy: -316.409 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.070 local terms energy: -160.611252 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -38.441 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -460.217720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.217720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277667 (E_RNA) where: Base-Base interactions energy: -305.160 where: short stacking energy: -144.206 Base-Backbone interact. energy: -1.003 local terms energy: -154.114207 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -35.566 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -458.583806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.583806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.662987 (E_RNA) where: Base-Base interactions energy: -306.517 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.959 local terms energy: -151.187455 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -44.871 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: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -423.656584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.656584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708285 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -131.067 Base-Backbone interact. energy: 0.054 local terms energy: -140.199044 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -34.759 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -355.436575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.436575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.450048 (E_RNA) where: Base-Base interactions energy: -224.939 where: short stacking energy: -99.655 Base-Backbone interact. energy: -0.720 local terms energy: -129.791706 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -19.494 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: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -334.652888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.652888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767552 (E_RNA) where: Base-Base interactions energy: -203.701 where: short stacking energy: -100.737 Base-Backbone interact. energy: -1.702 local terms energy: -129.364483 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -21.124 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: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -341.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121752 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -99.651 Base-Backbone interact. energy: -1.199 local terms energy: -103.952647 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -22.930 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -557.641981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722224 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -186.219 Base-Backbone interact. energy: -0.175 local terms energy: -185.809753 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -52.046 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -543.384060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401644 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -181.038 Base-Backbone interact. energy: -0.010 local terms energy: -188.944808 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -52.698 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -544.005280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.104267 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -179.927 Base-Backbone interact. energy: -0.978 local terms energy: -181.711338 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -56.387 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: 200 Temperature: 1.050000 Total energy: -476.920920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.920920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029970 (E_RNA) where: Base-Base interactions energy: -318.801 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.406 local terms energy: -157.823799 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -36.624 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -451.225489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.225489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.291895 (E_RNA) where: Base-Base interactions energy: -296.340 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.153 local terms energy: -154.798882 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.376 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -454.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.696964 (E_RNA) where: Base-Base interactions energy: -292.655 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.134 local terms energy: -161.908821 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -401.831008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.053721 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -117.256 Base-Backbone interact. energy: 2.846 local terms energy: -146.376607 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -27.272 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -389.692208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.041996 (E_RNA) where: Base-Base interactions energy: -253.422 where: short stacking energy: -112.173 Base-Backbone interact. energy: 1.396 local terms energy: -138.016132 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -27.011 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -367.497614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.497614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.599709 (E_RNA) where: Base-Base interactions energy: -228.480 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.521 local terms energy: -138.599397 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -24.657 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -316.740942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.740942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.761003 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -91.674 Base-Backbone interact. energy: -1.569 local terms energy: -121.705875 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -20.564 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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -545.241888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241888 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -179.868 Base-Backbone interact. energy: -0.005 local terms energy: -179.190270 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -541.989147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.049404 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.784 local terms energy: -168.767390 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -45.218 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -514.808212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.823155 (E_RNA) where: Base-Base interactions energy: -338.623 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.950 local terms energy: -175.249821 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.872 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -486.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.222920 (E_RNA) where: Base-Base interactions energy: -309.946 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.120 local terms energy: -176.156713 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -45.848 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: 201 Temperature: 1.100000 Total energy: -441.495981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.495981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.605195 (E_RNA) where: Base-Base interactions energy: -285.764 where: short stacking energy: -145.144 Base-Backbone interact. energy: 1.218 local terms energy: -157.059102 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.525 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -403.748884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.748884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778197 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.574 local terms energy: -151.811521 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -27.020 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: 201 Temperature: 1.200000 Total energy: -428.166179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.166179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566315 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.176 local terms energy: -155.156829 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.402 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: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -387.323749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343484 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -123.090 Base-Backbone interact. energy: 0.001 local terms energy: -131.531111 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -24.174 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -343.879535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.879535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.967232 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -104.470 Base-Backbone interact. energy: 0.985 local terms energy: -124.216556 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -21.172 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: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -311.836704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.836704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.907382 (E_RNA) where: Base-Base interactions energy: -191.190 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.482 local terms energy: -120.234803 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -18.469 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -550.552512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.552512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586160 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -179.227 Base-Backbone interact. energy: -0.129 local terms energy: -185.662303 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -51.227 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -537.015113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.115025 (E_RNA) where: Base-Base interactions energy: -362.883 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.855 local terms energy: -173.377435 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.306 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -512.319718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.319718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.319718 (E_RNA) where: Base-Base interactions energy: -349.402 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.295 local terms energy: -162.622462 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -465.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.327550 (E_RNA) where: Base-Base interactions energy: -303.049 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.144 local terms energy: -162.134236 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.523 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -457.173897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.173897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176136 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.049 local terms energy: -144.375445 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -38.808 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -368.367796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.367796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.413190 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.133 local terms energy: -138.801971 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -20.600 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -423.139514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.139514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.384436 (E_RNA) where: Base-Base interactions energy: -270.716 where: short stacking energy: -132.749 Base-Backbone interact. energy: 0.129 local terms energy: -152.797161 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -30.221 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -352.965087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090251 (E_RNA) where: Base-Base interactions energy: -225.736 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.489 local terms energy: -126.864751 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -20.907 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -321.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905469 (E_RNA) where: Base-Base interactions energy: -194.493 where: short stacking energy: -93.953 Base-Backbone interact. energy: 2.487 local terms energy: -129.899952 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -22.075 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -317.424614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.424614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.668605 (E_RNA) where: Base-Base interactions energy: -196.520 where: short stacking energy: -94.419 Base-Backbone interact. energy: 1.697 local terms energy: -122.846165 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -22.024 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -552.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300170 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.010 local terms energy: -182.976389 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -51.537 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -529.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.127329 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -177.508 Base-Backbone interact. energy: 1.055 local terms energy: -183.488205 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.380 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: 203 Temperature: 1.000000 Total energy: -510.147087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.147087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.147087 (E_RNA) where: Base-Base interactions energy: -332.739 where: short stacking energy: -148.695 Base-Backbone interact. energy: 1.364 local terms energy: -178.772016 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -474.915009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940847 (E_RNA) where: Base-Base interactions energy: -304.343 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.029 local terms energy: -170.568859 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.561 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -446.097849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.097849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.332678 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -133.755 Base-Backbone interact. energy: 0.176 local terms energy: -142.547056 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -33.277 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -441.297272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.297272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.356151 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.990 local terms energy: -148.540834 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -34.361 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -362.904623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.904623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.142829 (E_RNA) where: Base-Base interactions energy: -228.153 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.935 local terms energy: -134.055707 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -28.286 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: 203 Temperature: 1.250000 Total energy: -316.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.515101 (E_RNA) where: Base-Base interactions energy: -204.345 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.202 local terms energy: -111.968737 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -15.538 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -321.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.479987 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.115 local terms energy: -118.610419 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -18.877 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: 203 Temperature: 1.350000 Total energy: -307.095710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.095710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.842642 (E_RNA) where: Base-Base interactions energy: -189.119 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.253 local terms energy: -118.470180 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -13.993 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -545.445219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.445219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445219 (E_RNA) where: Base-Base interactions energy: -358.716 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.584 local terms energy: -186.145406 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -540.882256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890394 (E_RNA) where: Base-Base interactions energy: -363.790 where: short stacking energy: -185.355 Base-Backbone interact. energy: 0.788 local terms energy: -177.887923 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -48.409 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -533.023998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.023998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.061196 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -177.505 Base-Backbone interact. energy: -0.459 local terms energy: -171.558829 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -458.204272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.204272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.241366 (E_RNA) where: Base-Base interactions energy: -304.979 where: short stacking energy: -139.327 Base-Backbone interact. energy: -0.677 local terms energy: -152.584880 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.274 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -452.115487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.115487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.118163 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.303 local terms energy: -149.509568 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -38.909 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -446.120042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.120042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307727 (E_RNA) where: Base-Base interactions energy: -292.215 where: short stacking energy: -133.188 Base-Backbone interact. energy: 0.577 local terms energy: -154.669659 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -35.062 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -371.603543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.603543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.603543 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -105.690 Base-Backbone interact. energy: 1.122 local terms energy: -135.990613 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -350.974891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268224 (E_RNA) where: Base-Base interactions energy: -221.450 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.321 local terms energy: -129.497702 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -23.707 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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -309.351314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.351314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.404541 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -83.606 Base-Backbone interact. energy: 3.290 local terms energy: -131.986996 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -21.102 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -305.362458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.362458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.476690 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.264 local terms energy: -105.389396 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -15.597 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -543.328428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.328428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358793 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.082 local terms energy: -188.097127 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -54.421 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -541.822481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.822481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866994 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -177.862 Base-Backbone interact. energy: -0.151 local terms energy: -176.544529 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -50.548 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -541.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862611 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.138 local terms energy: -177.530355 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -45.267 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -474.638756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.861251 (E_RNA) where: Base-Base interactions energy: -309.086 where: short stacking energy: -158.674 Base-Backbone interact. energy: 1.841 local terms energy: -167.615760 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -40.389 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -481.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.743466 (E_RNA) where: Base-Base interactions energy: -314.518 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.302 local terms energy: -166.922965 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.378 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: 205 Temperature: 1.150000 Total energy: -444.614313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.626869 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.249 local terms energy: -151.575309 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -32.655 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: 205 Temperature: 1.200000 Total energy: -368.793103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894096 (E_RNA) where: Base-Base interactions energy: -242.328 where: short stacking energy: -110.591 Base-Backbone interact. energy: 0.191 local terms energy: -126.756727 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -23.214 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -316.054289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.054289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.209279 (E_RNA) where: Base-Base interactions energy: -190.360 where: short stacking energy: -89.954 Base-Backbone interact. energy: -1.075 local terms energy: -124.773593 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -16.244 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: 205 Temperature: 1.300000 Total energy: -308.316586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.316586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.374319 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -98.944 Base-Backbone interact. energy: -1.897 local terms energy: -104.958610 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -11.165 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -300.141261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.141261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.515765 (E_RNA) where: Base-Base interactions energy: -189.161 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.456 local terms energy: -110.898892 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -13.689 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -551.238377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.238377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238377 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -184.767 Base-Backbone interact. energy: -0.509 local terms energy: -176.243468 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -542.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525042 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -172.736 Base-Backbone interact. energy: 0.083 local terms energy: -174.720560 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -44.026 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -548.545166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545166 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.362 local terms energy: -175.708787 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -483.660674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660674 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.264 local terms energy: -170.496237 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -460.317389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.317389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421099 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -146.608 Base-Backbone interact. energy: 0.807 local terms energy: -156.721510 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -41.119 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -484.445666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.476914 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.629 local terms energy: -168.030385 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.366 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -382.855202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.855202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014331 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.102 local terms energy: -145.837607 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -34.524 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: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -311.595695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.595695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605760 (E_RNA) where: Base-Base interactions energy: -195.957 where: short stacking energy: -84.310 Base-Backbone interact. energy: 0.375 local terms energy: -116.023862 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -9.146 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -306.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.968171 (E_RNA) where: Base-Base interactions energy: -174.974 where: short stacking energy: -81.439 Base-Backbone interact. energy: 0.359 local terms energy: -132.353323 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -12.120 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -287.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.677095 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.161 local terms energy: -116.848223 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -11.419 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -547.261325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321419 (E_RNA) where: Base-Base interactions energy: -365.929 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.030 local terms energy: -181.362473 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -53.352 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: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -525.013203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.013203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.130219 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -172.003 Base-Backbone interact. energy: -1.202 local terms energy: -166.307979 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -40.643 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -558.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.743686 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.210 local terms energy: -152.447557 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.827 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -474.067622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.067622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.269100 (E_RNA) where: Base-Base interactions energy: -312.738 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.270 local terms energy: -161.261139 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -41.200 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: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -465.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935214 (E_RNA) where: Base-Base interactions energy: -300.095 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.103 local terms energy: -165.737164 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.086 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -467.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.037089 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.148 local terms energy: -143.339099 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -40.662 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: 207 Temperature: 1.200000 Total energy: -460.641003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.641003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691406 (E_RNA) where: Base-Base interactions energy: -313.096 where: short stacking energy: -151.988 Base-Backbone interact. energy: 0.872 local terms energy: -148.467375 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -42.272 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -322.103924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.103924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.120200 (E_RNA) where: Base-Base interactions energy: -201.058 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.380 local terms energy: -120.682222 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -22.317 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: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -307.827726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.827726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.069950 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.345 local terms energy: -110.688393 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.678 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -301.754405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.754405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982234 (E_RNA) where: Base-Base interactions energy: -183.214 where: short stacking energy: -84.810 Base-Backbone interact. energy: 0.654 local terms energy: -119.421698 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -13.874 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: -549.612839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.612839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623505 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -185.437 Base-Backbone interact. energy: 1.285 local terms energy: -180.824378 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -53.687 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -530.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.911186 (E_RNA) where: Base-Base interactions energy: -346.179 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.217 local terms energy: -184.514501 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -47.604 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -550.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039132 (E_RNA) where: Base-Base interactions energy: -376.987 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.468 local terms energy: -173.583863 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -41.086 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -459.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.014735 (E_RNA) where: Base-Base interactions energy: -292.651 where: short stacking energy: -147.721 Base-Backbone interact. energy: 1.022 local terms energy: -168.385464 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -39.033 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -474.864836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.864836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111784 (E_RNA) where: Base-Base interactions energy: -313.412 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.270 local terms energy: -161.429648 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -41.840 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -443.382851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.382851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.435900 (E_RNA) where: Base-Base interactions energy: -291.327 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.549 local terms energy: -151.559741 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -34.717 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: 208 Temperature: 1.200000 Total energy: -428.701901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.701901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.842625 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.402 local terms energy: -145.537027 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -39.896 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -335.664391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.794889 (E_RNA) where: Base-Base interactions energy: -209.911 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.368 local terms energy: -125.515133 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -17.995 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: 208 Temperature: 1.300000 Total energy: -326.212383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.243757 (E_RNA) where: Base-Base interactions energy: -198.086 where: short stacking energy: -93.722 Base-Backbone interact. energy: -1.374 local terms energy: -126.784030 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -19.460 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -302.094525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.094525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132434 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -95.483 Base-Backbone interact. energy: 1.472 local terms energy: -113.882896 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -18.251 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -551.171345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.200907 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -184.361 Base-Backbone interact. energy: -1.166 local terms energy: -186.972390 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -53.889 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: 209 Temperature: 0.950000 Total energy: -566.999842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123644 (E_RNA) where: Base-Base interactions energy: -396.894 where: short stacking energy: -167.347 Base-Backbone interact. energy: 0.874 local terms energy: -171.103398 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -46.994 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: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -510.699416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.886866 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -139.857 Base-Backbone interact. energy: -0.527 local terms energy: -173.946737 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -45.241 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -501.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768576 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.124 local terms energy: -162.364167 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -474.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.742972 (E_RNA) where: Base-Base interactions energy: -311.052 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.270 local terms energy: -163.421146 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -47.409 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: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -445.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.047036 (E_RNA) where: Base-Base interactions energy: -297.907 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.259 local terms energy: -147.881176 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -42.436 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: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -450.671954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.878312 (E_RNA) where: Base-Base interactions energy: -305.808 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.576 local terms energy: -144.494265 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -43.061 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -316.874665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.874665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.951802 (E_RNA) where: Base-Base interactions energy: -183.446 where: short stacking energy: -82.447 Base-Backbone interact. energy: 0.527 local terms energy: -134.032547 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -18.061 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -310.483359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541377 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.561 local terms energy: -106.287899 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -20.787 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: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -296.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.155257 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -79.228 Base-Backbone interact. energy: -0.653 local terms energy: -103.950910 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -9.645 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: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -566.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.411616 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -167.377 Base-Backbone interact. energy: -1.281 local terms energy: -177.985812 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.505 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -545.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548905 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -186.855 Base-Backbone interact. energy: -1.391 local terms energy: -181.068434 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -55.457 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: 210 Temperature: 1.000000 Total energy: -523.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587939 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.961 local terms energy: -162.559024 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.689 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -503.506582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.506582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.531746 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -154.890 Base-Backbone interact. energy: 1.748 local terms energy: -168.012333 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -40.211 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -462.366178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.366178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433511 (E_RNA) where: Base-Base interactions energy: -295.290 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.241 local terms energy: -166.902417 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -45.296 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -429.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.741278 (E_RNA) where: Base-Base interactions energy: -287.237 where: short stacking energy: -126.121 Base-Backbone interact. energy: -1.128 local terms energy: -141.376329 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -28.413 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: 210 Temperature: 1.200000 Total energy: -424.927917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.927917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.010401 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -129.948 Base-Backbone interact. energy: 0.256 local terms energy: -141.936453 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -33.863 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -324.095270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.095270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.165737 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -95.055 Base-Backbone interact. energy: 2.094 local terms energy: -130.458181 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -17.869 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: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -311.817630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.832563 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -91.161 Base-Backbone interact. energy: 0.825 local terms energy: -113.134727 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -14.561 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -320.734086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734086 (E_RNA) where: Base-Base interactions energy: -188.893 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.075 local terms energy: -131.765816 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -10.370 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: 211 Temperature: 0.900000 Total energy: -567.496928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531648 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.679 local terms energy: -176.894696 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.485 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: 211 Temperature: 0.950000 Total energy: -523.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.880292 (E_RNA) where: Base-Base interactions energy: -351.288 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.058 local terms energy: -172.533892 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -514.820625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053428 (E_RNA) where: Base-Base interactions energy: -340.864 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.332 local terms energy: -173.857210 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -44.532 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -506.942007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.942007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.942007 (E_RNA) where: Base-Base interactions energy: -324.254 where: short stacking energy: -154.706 Base-Backbone interact. energy: -1.050 local terms energy: -181.638043 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -460.147482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.246517 (E_RNA) where: Base-Base interactions energy: -299.010 where: short stacking energy: -147.994 Base-Backbone interact. energy: 0.036 local terms energy: -161.271882 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -42.696 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -485.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.148422 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -157.217 Base-Backbone interact. energy: -1.573 local terms energy: -148.197634 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.324 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: 211 Temperature: 1.200000 Total energy: -423.660481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.660481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.069774 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.931 local terms energy: -142.595963 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -32.904 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: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -320.672019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.672019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.763651 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.132 local terms energy: -123.340038 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -22.082 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -323.558166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.558166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.758385 (E_RNA) where: Base-Base interactions energy: -213.809 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.445 local terms energy: -109.504397 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -15.857 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -296.918481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.918481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.945398 (E_RNA) where: Base-Base interactions energy: -178.715 where: short stacking energy: -79.131 Base-Backbone interact. energy: -1.520 local terms energy: -116.711175 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -9.674 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -549.500778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588138 (E_RNA) where: Base-Base interactions energy: -357.218 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.102 local terms energy: -192.268907 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -53.034 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -562.647260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.647260 (E_RNA) where: Base-Base interactions energy: -379.569 where: short stacking energy: -179.373 Base-Backbone interact. energy: -1.858 local terms energy: -181.220350 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -518.352279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.352279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.614438 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -177.493 Base-Backbone interact. energy: -0.088 local terms energy: -162.063419 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.929 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -500.856152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863429 (E_RNA) where: Base-Base interactions energy: -336.196 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.394 local terms energy: -164.272969 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -43.507 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: 212 Temperature: 1.100000 Total energy: -473.002318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.002318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.121639 (E_RNA) where: Base-Base interactions energy: -306.740 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.705 local terms energy: -165.677294 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -41.693 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -437.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.981929 (E_RNA) where: Base-Base interactions energy: -292.267 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.122 local terms energy: -145.593325 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.110 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -403.707990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.707990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801510 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.675 local terms energy: -136.949599 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -25.975 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -321.145453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.145453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.297813 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.257 local terms energy: -123.652232 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -15.614 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -358.043815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.110091 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -102.095 Base-Backbone interact. energy: -2.124 local terms energy: -125.636321 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.974 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: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -299.135249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.222938 (E_RNA) where: Base-Base interactions energy: -184.728 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.361 local terms energy: -114.133399 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -14.167 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -556.680494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.680494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812721 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -179.477 Base-Backbone interact. energy: -0.744 local terms energy: -182.929284 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -55.200 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -559.795576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802684 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.313 local terms energy: -187.484981 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -49.031 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -531.299024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590033 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.097 local terms energy: -182.334960 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.859 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -499.882395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.882395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916206 (E_RNA) where: Base-Base interactions energy: -350.110 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.383 local terms energy: -149.423612 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.504 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -485.813253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.813253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915710 (E_RNA) where: Base-Base interactions energy: -325.614 where: short stacking energy: -145.500 Base-Backbone interact. energy: -1.351 local terms energy: -158.950686 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -37.903 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -446.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.572594 (E_RNA) where: Base-Base interactions energy: -296.554 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.803 local terms energy: -149.215851 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.624 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -422.704561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.704561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.789387 (E_RNA) where: Base-Base interactions energy: -280.735 where: short stacking energy: -123.895 Base-Backbone interact. energy: -0.123 local terms energy: -141.931064 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -31.974 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -312.941123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.941123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.044785 (E_RNA) where: Base-Base interactions energy: -196.197 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.504 local terms energy: -116.344012 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -19.574 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -361.943761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.023328 (E_RNA) where: Base-Base interactions energy: -236.814 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.477 local terms energy: -124.732203 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -18.437 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -305.611794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.611794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.648488 (E_RNA) where: Base-Base interactions energy: -195.057 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.641 local terms energy: -109.950787 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -15.722 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -576.756975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812295 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -184.569 Base-Backbone interact. energy: -1.078 local terms energy: -180.896371 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.889 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -539.287597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.287597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313969 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.300 local terms energy: -178.515665 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -54.460 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: 214 Temperature: 1.000000 Total energy: -535.158885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.158885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171822 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.139 local terms energy: -179.505225 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.885 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -511.324387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406414 (E_RNA) where: Base-Base interactions energy: -340.489 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.564 local terms energy: -170.353510 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.485 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -468.061047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.061047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061047 (E_RNA) where: Base-Base interactions energy: -307.889 where: short stacking energy: -126.217 Base-Backbone interact. energy: -2.070 local terms energy: -158.102446 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -464.332310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.332310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.358530 (E_RNA) where: Base-Base interactions energy: -312.164 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.588 local terms energy: -152.782190 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -46.631 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -415.805085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.805085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.821793 (E_RNA) where: Base-Base interactions energy: -279.294 where: short stacking energy: -122.570 Base-Backbone interact. energy: 0.224 local terms energy: -136.751552 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -28.707 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -345.425189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.425189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.585012 (E_RNA) where: Base-Base interactions energy: -216.744 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.855 local terms energy: -127.985936 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -20.436 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: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -310.226754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.326026 (E_RNA) where: Base-Base interactions energy: -192.382 where: short stacking energy: -91.166 Base-Backbone interact. energy: -1.270 local terms energy: -116.674030 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -16.573 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -309.464926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.464926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210628 (E_RNA) where: Base-Base interactions energy: -204.065 where: short stacking energy: -105.490 Base-Backbone interact. energy: 3.003 local terms energy: -109.148480 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.746 (S_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: 215 Temperature: 0.900000 Total energy: -574.517092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574610 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -174.451 Base-Backbone interact. energy: 0.397 local terms energy: -182.067773 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -48.684 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: 215 Temperature: 0.950000 Total energy: -547.961446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299554 (E_RNA) where: Base-Base interactions energy: -353.341 where: short stacking energy: -181.572 Base-Backbone interact. energy: -0.011 local terms energy: -194.948000 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -53.206 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -521.897789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.949252 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -180.225 Base-Backbone interact. energy: -0.119 local terms energy: -172.437666 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.580 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -499.773803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.773803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793610 (E_RNA) where: Base-Base interactions energy: -341.813 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.029 local terms energy: -157.951078 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -40.227 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -492.984287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.141698 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -150.622 Base-Backbone interact. energy: -2.000 local terms energy: -151.782840 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.911 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -447.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.361210 (E_RNA) where: Base-Base interactions energy: -296.681 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.051 local terms energy: -150.628361 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -44.843 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -423.707571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.707571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.716741 (E_RNA) where: Base-Base interactions energy: -283.343 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.339 local terms energy: -140.034352 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.445 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -391.935583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.935583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.935583 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -111.658 Base-Backbone interact. energy: 0.719 local terms energy: -133.808897 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -325.193715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476488 (E_RNA) where: Base-Base interactions energy: -218.491 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.145 local terms energy: -106.840504 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -13.673 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -314.184461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276452 (E_RNA) where: Base-Base interactions energy: -191.791 where: short stacking energy: -89.062 Base-Backbone interact. energy: 0.067 local terms energy: -122.553133 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -16.798 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: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -566.234385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257956 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -171.164 Base-Backbone interact. energy: -1.058 local terms energy: -185.554332 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.235 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: 216 Temperature: 0.950000 Total energy: -545.221455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341757 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -177.174 Base-Backbone interact. energy: -0.248 local terms energy: -190.349672 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -53.812 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -495.480841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573029 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.153 local terms energy: -166.729753 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -39.771 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -513.601495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.733392 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.290 local terms energy: -176.791854 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -52.413 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -462.698590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910054 (E_RNA) where: Base-Base interactions energy: -304.512 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.227 local terms energy: -158.170243 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.730 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -488.205976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205976 (E_RNA) where: Base-Base interactions energy: -337.282 where: short stacking energy: -152.878 Base-Backbone interact. energy: -1.309 local terms energy: -149.614452 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -434.584299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.584299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.905618 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.462 local terms energy: -143.877924 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.491 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -329.278370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.278370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.340259 (E_RNA) where: Base-Base interactions energy: -211.410 where: short stacking energy: -100.355 Base-Backbone interact. energy: -1.133 local terms energy: -116.798028 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -18.484 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: 216 Temperature: 1.300000 Total energy: -325.502412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.502412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571153 (E_RNA) where: Base-Base interactions energy: -207.130 where: short stacking energy: -102.532 Base-Backbone interact. energy: -1.151 local terms energy: -117.290280 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -17.892 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -316.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.699358 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -95.259 Base-Backbone interact. energy: -1.830 local terms energy: -119.151210 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -23.392 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -560.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.494398 (E_RNA) where: Base-Base interactions energy: -379.213 where: short stacking energy: -177.122 Base-Backbone interact. energy: -0.141 local terms energy: -181.140447 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.369 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: 217 Temperature: 0.950000 Total energy: -540.023935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.023935 (E_RNA) where: Base-Base interactions energy: -357.112 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.001 local terms energy: -182.910568 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -475.252312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.252312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.547225 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.190 local terms energy: -157.080217 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -40.376 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: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -476.701376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036633 (E_RNA) where: Base-Base interactions energy: -334.954 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.184 local terms energy: -141.899307 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.397 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -472.854265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.854265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990646 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.642 local terms energy: -165.010148 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.275 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -477.508113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.508113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.766632 (E_RNA) where: Base-Base interactions energy: -315.977 where: short stacking energy: -163.206 Base-Backbone interact. energy: -1.237 local terms energy: -160.552528 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -45.625 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -427.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.045026 (E_RNA) where: Base-Base interactions energy: -275.526 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.550 local terms energy: -150.968160 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -35.834 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: 217 Temperature: 1.250000 Total energy: -342.711817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.711817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.741170 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.012 local terms energy: -119.980592 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -18.725 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -310.720970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.720970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.766629 (E_RNA) where: Base-Base interactions energy: -198.049 where: short stacking energy: -92.756 Base-Backbone interact. energy: -0.377 local terms energy: -112.341302 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -21.343 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -312.453785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661263 (E_RNA) where: Base-Base interactions energy: -190.980 where: short stacking energy: -98.304 Base-Backbone interact. energy: 1.086 local terms energy: -122.767928 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -20.010 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -569.587873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652119 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -178.742 Base-Backbone interact. energy: -1.231 local terms energy: -191.635093 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -49.327 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -541.046145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102319 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.053 local terms energy: -187.814908 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -52.956 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -496.563283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830510 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.978 local terms energy: -170.432930 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.134 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -472.536049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.659289 (E_RNA) where: Base-Base interactions energy: -308.085 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.459 local terms energy: -164.115325 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -41.024 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -443.496739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.599619 (E_RNA) where: Base-Base interactions energy: -296.851 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.785 local terms energy: -145.963219 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.872 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -452.939446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.939446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.988866 (E_RNA) where: Base-Base interactions energy: -294.243 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.480 local terms energy: -158.266037 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -35.725 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -434.070346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.151297 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -136.485 Base-Backbone interact. energy: -1.133 local terms energy: -151.801446 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -39.335 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -332.690679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.690679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.872259 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.665 local terms energy: -127.279131 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -23.173 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: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -317.381246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426551 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -97.260 Base-Backbone interact. energy: 0.436 local terms energy: -112.906835 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -20.194 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: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -318.439057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.439057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464789 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.366 local terms energy: -122.510953 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -21.244 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: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -566.515652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519914 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.741 local terms energy: -181.920746 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -47.737 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -524.377850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.377850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416395 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.010 local terms energy: -179.636854 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -49.069 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: 219 Temperature: 1.000000 Total energy: -480.861634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.861634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.054209 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.201 local terms energy: -169.429388 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -38.668 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -494.170928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.170928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256569 (E_RNA) where: Base-Base interactions energy: -334.268 where: short stacking energy: -164.358 Base-Backbone interact. energy: -1.337 local terms energy: -158.651199 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -44.032 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -468.865170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.964300 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -162.048 Base-Backbone interact. energy: 0.040 local terms energy: -152.485759 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -42.701 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: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -464.166057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196218 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.619 local terms energy: -144.311231 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -41.787 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -421.876386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073443 (E_RNA) where: Base-Base interactions energy: -275.510 where: short stacking energy: -126.222 Base-Backbone interact. energy: -1.356 local terms energy: -145.207414 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -32.554 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -324.900585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.900585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.900585 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.733 local terms energy: -127.393065 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -314.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.766483 (E_RNA) where: Base-Base interactions energy: -195.013 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.585 local terms energy: -119.168500 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -26.101 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: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -293.377374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.377374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.443793 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -87.853 Base-Backbone interact. energy: 1.078 local terms energy: -108.787482 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -7.833 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -566.180577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271392 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.918 local terms energy: -177.835892 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.395 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -543.049594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.063796 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -175.767 Base-Backbone interact. energy: -0.581 local terms energy: -179.919342 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -54.813 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -466.830724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.830724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.859782 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -141.700 Base-Backbone interact. energy: 0.081 local terms energy: -155.684569 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.003 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -483.232277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259281 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.473 local terms energy: -167.396239 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -40.887 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -478.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127436 (E_RNA) where: Base-Base interactions energy: -313.461 where: short stacking energy: -148.821 Base-Backbone interact. energy: 1.133 local terms energy: -166.800083 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.893 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -495.641017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667996 (E_RNA) where: Base-Base interactions energy: -336.190 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.231 local terms energy: -159.247184 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.881 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: 220 Temperature: 1.200000 Total energy: -397.874405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.874405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154230 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -130.888 Base-Backbone interact. energy: 0.194 local terms energy: -145.403643 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -35.113 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -336.584813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.704013 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.299 local terms energy: -114.084999 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -22.373 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: 220 Temperature: 1.300000 Total energy: -325.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823625 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.726 local terms energy: -129.139734 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -15.389 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -301.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.276981 (E_RNA) where: Base-Base interactions energy: -188.252 where: short stacking energy: -100.189 Base-Backbone interact. energy: 1.245 local terms energy: -115.270531 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -13.570 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -571.139708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166414 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.246 local terms energy: -183.106165 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.738 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: 221 Temperature: 0.950000 Total energy: -537.978774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046889 (E_RNA) where: Base-Base interactions energy: -359.933 where: short stacking energy: -191.554 Base-Backbone interact. energy: -0.218 local terms energy: -177.896037 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.003 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -486.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.294443 (E_RNA) where: Base-Base interactions energy: -321.413 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.137 local terms energy: -164.744822 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -43.122 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: 221 Temperature: 1.050000 Total energy: -509.696166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.024005 (E_RNA) where: Base-Base interactions energy: -328.114 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.705 local terms energy: -181.204804 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -43.223 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -473.255528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.310150 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -155.051 Base-Backbone interact. energy: 1.956 local terms energy: -163.734885 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -37.947 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -492.852004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.852004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889309 (E_RNA) where: Base-Base interactions energy: -336.130 where: short stacking energy: -156.517 Base-Backbone interact. energy: 0.481 local terms energy: -157.240847 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -42.621 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -387.036584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.095273 (E_RNA) where: Base-Base interactions energy: -247.746 where: short stacking energy: -114.923 Base-Backbone interact. energy: 2.150 local terms energy: -141.499021 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -24.106 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: 221 Temperature: 1.250000 Total energy: -315.155933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.155933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.429904 (E_RNA) where: Base-Base interactions energy: -200.179 where: short stacking energy: -93.026 Base-Backbone interact. energy: 1.030 local terms energy: -116.280898 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -15.372 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -312.265765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.265765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.641284 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -91.149 Base-Backbone interact. energy: -1.249 local terms energy: -125.901588 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -19.136 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -338.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795294 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.353 local terms energy: -123.495019 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -17.691 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -561.455688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509445 (E_RNA) where: Base-Base interactions energy: -365.409 where: short stacking energy: -191.689 Base-Backbone interact. energy: -0.016 local terms energy: -196.083875 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.704 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -561.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158236 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.392 local terms energy: -185.213658 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.980 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -518.807953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.807953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878144 (E_RNA) where: Base-Base interactions energy: -339.642 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.545 local terms energy: -178.690807 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -52.027 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: 222 Temperature: 1.050000 Total energy: -480.255278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.255278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.334938 (E_RNA) where: Base-Base interactions energy: -307.449 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.322 local terms energy: -172.563994 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -44.085 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -501.537075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596791 (E_RNA) where: Base-Base interactions energy: -332.134 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.441 local terms energy: -169.021138 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.728 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -431.165508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.165508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.446652 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -137.194 Base-Backbone interact. energy: -1.019 local terms energy: -140.596728 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.774 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: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -321.766785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.063869 (E_RNA) where: Base-Base interactions energy: -207.954 where: short stacking energy: -95.143 Base-Backbone interact. energy: -1.322 local terms energy: -112.787253 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -11.390 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -350.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.600891 (E_RNA) where: Base-Base interactions energy: -234.221 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.136 local terms energy: -116.243349 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -21.171 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -315.179524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.179524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.351662 (E_RNA) where: Base-Base interactions energy: -196.202 where: short stacking energy: -93.330 Base-Backbone interact. energy: -1.438 local terms energy: -117.711314 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -11.937 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: 222 Temperature: 1.350000 Total energy: -297.486768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.486768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.779643 (E_RNA) where: Base-Base interactions energy: -168.444 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.223 local terms energy: -129.112698 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -19.236 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -551.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572838 (E_RNA) where: Base-Base interactions energy: -359.593 where: short stacking energy: -181.621 Base-Backbone interact. energy: -0.082 local terms energy: -191.896978 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -54.727 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -575.817502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825780 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.549 local terms energy: -179.567714 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.403 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -524.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536880 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -176.914 Base-Backbone interact. energy: -0.007 local terms energy: -171.909399 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -48.770 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -522.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.662743 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.261 local terms energy: -161.153800 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -39.662 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -477.053866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.053866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087932 (E_RNA) where: Base-Base interactions energy: -314.348 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.313 local terms energy: -162.427814 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -38.524 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -450.536049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.572041 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.129 local terms energy: -158.674870 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -41.279 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -333.743993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.743993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.838792 (E_RNA) where: Base-Base interactions energy: -205.023 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.261 local terms energy: -128.554966 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -22.073 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: 223 Temperature: 1.250000 Total energy: -364.888612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.888612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088492 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.215 local terms energy: -134.369318 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -31.499 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -344.051153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.051153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.220700 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.423 local terms energy: -125.790409 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -24.082 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -311.749121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.836694 (E_RNA) where: Base-Base interactions energy: -205.877 where: short stacking energy: -101.844 Base-Backbone interact. energy: -1.563 local terms energy: -104.396814 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -17.960 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -540.538103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.554508 (E_RNA) where: Base-Base interactions energy: -365.573 where: short stacking energy: -179.557 Base-Backbone interact. energy: -0.157 local terms energy: -174.824371 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -53.988 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: 224 Temperature: 0.950000 Total energy: -576.635127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.635127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644967 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.101 local terms energy: -167.036956 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -51.552 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -532.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314951 (E_RNA) where: Base-Base interactions energy: -355.422 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.038 local terms energy: -176.854676 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -47.479 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -493.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451763 (E_RNA) where: Base-Base interactions energy: -336.809 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.496 local terms energy: -156.147280 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -44.890 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -503.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.153967 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.444 local terms energy: -166.935197 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.187 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -457.051516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.051516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.059806 (E_RNA) where: Base-Base interactions energy: -307.458 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.442 local terms energy: -149.159339 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -45.255 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -380.458806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.458806 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.954 local terms energy: -127.538631 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -325.901934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.901934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.065757 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -93.722 Base-Backbone interact. energy: -0.349 local terms energy: -134.587447 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -21.360 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: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -312.270383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.270383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579477 (E_RNA) where: Base-Base interactions energy: -190.098 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.230 local terms energy: -122.251797 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -15.230 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -327.705228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.705228 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.595 local terms energy: -121.520410 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -544.127395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184523 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.036 local terms energy: -169.607005 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -46.989 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -565.009992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036816 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.332 local terms energy: -183.118796 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.757 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -524.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437803 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.021 local terms energy: -176.087525 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -53.841 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -511.337221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.337221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375750 (E_RNA) where: Base-Base interactions energy: -352.949 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.376 local terms energy: -158.050718 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -36.082 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -502.685201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.685201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685201 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.094 local terms energy: -169.153816 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -425.375153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.375153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.412815 (E_RNA) where: Base-Base interactions energy: -274.054 where: short stacking energy: -125.532 Base-Backbone interact. energy: 1.230 local terms energy: -152.588394 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -36.877 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -359.167449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.167449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.203194 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.341 local terms energy: -122.371802 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -21.113 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -347.671277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.775342 (E_RNA) where: Base-Base interactions energy: -218.063 where: short stacking energy: -98.374 Base-Backbone interact. energy: -0.317 local terms energy: -129.395037 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -23.148 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -315.627363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.627363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775427 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -92.645 Base-Backbone interact. energy: 4.774 local terms energy: -124.655492 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -19.646 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -302.999241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.999241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.370979 (E_RNA) where: Base-Base interactions energy: -167.885 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.390 local terms energy: -135.096132 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -18.566 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -561.778406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833266 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -178.296 Base-Backbone interact. energy: -1.552 local terms energy: -186.369924 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -52.990 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -541.393623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.497737 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.300 local terms energy: -174.836355 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -44.294 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -533.203790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.203790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364847 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -170.802 Base-Backbone interact. energy: 0.028 local terms energy: -183.300779 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.964 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -513.858495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865986 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.087 local terms energy: -160.298755 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -46.440 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: 226 Temperature: 1.100000 Total energy: -498.359444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.359444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372665 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.517 local terms energy: -165.615004 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -46.233 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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -467.415943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.415943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.491010 (E_RNA) where: Base-Base interactions energy: -312.449 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.265 local terms energy: -154.777132 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -33.232 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -374.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.493724 (E_RNA) where: Base-Base interactions energy: -241.358 where: short stacking energy: -111.078 Base-Backbone interact. energy: 0.344 local terms energy: -133.479951 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -26.655 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -354.943863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.943863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067260 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -112.049 Base-Backbone interact. energy: 1.124 local terms energy: -126.069548 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -26.361 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -323.902686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.902686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.147280 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -93.270 Base-Backbone interact. energy: -1.851 local terms energy: -118.291572 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -10.967 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: 226 Temperature: 1.350000 Total energy: -309.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.549406 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -85.402 Base-Backbone interact. energy: -0.937 local terms energy: -105.259981 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -8.745 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -563.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111976 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.444 local terms energy: -185.510627 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -45.876 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -532.625802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.625802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647851 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -187.380 Base-Backbone interact. energy: -0.619 local terms energy: -178.747194 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -54.262 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: 227 Temperature: 1.000000 Total energy: -514.457044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642669 (E_RNA) where: Base-Base interactions energy: -331.132 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.924 local terms energy: -182.586718 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -47.959 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -510.444470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548512 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.414 local terms energy: -173.636647 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.063 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -482.817102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876835 (E_RNA) where: Base-Base interactions energy: -322.475 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.408 local terms energy: -159.994077 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -40.366 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -440.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.021812 (E_RNA) where: Base-Base interactions energy: -288.722 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.676 local terms energy: -151.623360 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -32.934 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -384.036092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.146949 (E_RNA) where: Base-Base interactions energy: -239.498 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.545 local terms energy: -144.103633 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -26.864 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: 227 Temperature: 1.250000 Total energy: -342.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.230999 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -93.553 Base-Backbone interact. energy: 2.076 local terms energy: -130.743612 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -19.887 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -318.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098391 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -93.378 Base-Backbone interact. energy: -1.133 local terms energy: -123.013886 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -9.916 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -309.571973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.571973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.881057 (E_RNA) where: Base-Base interactions energy: -195.001 where: short stacking energy: -99.898 Base-Backbone interact. energy: 0.727 local terms energy: -115.607198 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -18.457 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: 228 Temperature: 0.900000 Total energy: -547.979010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979010 (E_RNA) where: Base-Base interactions energy: -350.582 where: short stacking energy: -177.128 Base-Backbone interact. energy: -0.005 local terms energy: -197.392480 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -556.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058163 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -166.234 Base-Backbone interact. energy: 0.016 local terms energy: -190.633668 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -512.889623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957668 (E_RNA) where: Base-Base interactions energy: -339.126 where: short stacking energy: -163.185 Base-Backbone interact. energy: 0.419 local terms energy: -174.250933 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -41.610 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -487.973019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.973019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984834 (E_RNA) where: Base-Base interactions energy: -322.886 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.163 local terms energy: -164.936351 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -40.494 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: 228 Temperature: 1.100000 Total energy: -503.875539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.875539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.875539 (E_RNA) where: Base-Base interactions energy: -336.158 where: short stacking energy: -145.189 Base-Backbone interact. energy: -1.057 local terms energy: -166.660326 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -447.741052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.774780 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.765 local terms energy: -156.093169 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -36.559 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -386.326921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412703 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.234 local terms energy: -135.307684 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -31.207 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -353.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.781454 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.558 local terms energy: -126.817065 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -23.509 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: 228 Temperature: 1.300000 Total energy: -335.452633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.497497 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -97.987 Base-Backbone interact. energy: -0.458 local terms energy: -135.552854 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -22.020 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -336.226380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.244504 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.241 local terms energy: -119.402961 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -19.603 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -562.457223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489008 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.004 local terms energy: -195.647200 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -54.705 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -560.429671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467125 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -169.797 Base-Backbone interact. energy: -2.050 local terms energy: -177.524176 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -54.324 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -504.659069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.659069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.746926 (E_RNA) where: Base-Base interactions energy: -336.711 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.070 local terms energy: -167.965299 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -44.568 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: 229 Temperature: 1.050000 Total energy: -501.130932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.130932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.210222 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.437 local terms energy: -169.052725 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -42.408 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -507.149701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.149701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232024 (E_RNA) where: Base-Base interactions energy: -339.014 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.789 local terms energy: -167.429149 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -43.354 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -448.694101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.694101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.784853 (E_RNA) where: Base-Base interactions energy: -296.346 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.872 local terms energy: -151.567078 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.188 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -439.260488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.260488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445371 (E_RNA) where: Base-Base interactions energy: -281.769 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.705 local terms energy: -156.971423 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -37.086 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: 229 Temperature: 1.250000 Total energy: -342.149433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.149433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.155669 (E_RNA) where: Base-Base interactions energy: -217.531 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.381 local terms energy: -124.242890 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -18.745 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -375.120198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.169504 (E_RNA) where: Base-Base interactions energy: -232.773 where: short stacking energy: -117.489 Base-Backbone interact. energy: 1.194 local terms energy: -143.590188 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -27.100 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -344.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.318134 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -103.141 Base-Backbone interact. energy: 0.147 local terms energy: -125.690853 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -16.263 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: 230 Temperature: 0.900000 Total energy: -558.295180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299814 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -195.698 Base-Backbone interact. energy: -0.166 local terms energy: -184.052005 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -55.571 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304761 (E_RNA) where: Base-Base interactions energy: -374.604 where: short stacking energy: -185.456 Base-Backbone interact. energy: -0.281 local terms energy: -175.419812 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.115 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -499.599701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.599701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601681 (E_RNA) where: Base-Base interactions energy: -332.111 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.325 local terms energy: -167.165916 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -41.251 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -519.960776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.960776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.044172 (E_RNA) where: Base-Base interactions energy: -349.345 where: short stacking energy: -155.395 Base-Backbone interact. energy: -2.049 local terms energy: -168.649993 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -44.151 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -499.766977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.766977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.002611 (E_RNA) where: Base-Base interactions energy: -330.549 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.153 local terms energy: -169.300293 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.117 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: 230 Temperature: 1.150000 Total energy: -443.807394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.929759 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -145.078 Base-Backbone interact. energy: -0.123 local terms energy: -150.306132 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -41.200 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -442.349307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.478799 (E_RNA) where: Base-Base interactions energy: -282.040 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.951 local terms energy: -159.487792 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -39.441 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -326.262461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.280083 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -90.215 Base-Backbone interact. energy: -1.719 local terms energy: -127.689963 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -14.177 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -316.530618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.530618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777372 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -76.502 Base-Backbone interact. energy: 0.960 local terms energy: -131.713654 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -16.406 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -323.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.685671 (E_RNA) where: Base-Base interactions energy: -206.210 where: short stacking energy: -105.120 Base-Backbone interact. energy: 1.391 local terms energy: -118.865833 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -31.570 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: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -555.895205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905764 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.194 local terms energy: -186.308075 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -55.311 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: 231 Temperature: 0.950000 Total energy: -544.994362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189815 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.375 local terms energy: -177.570757 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -47.989 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -532.599409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742613 (E_RNA) where: Base-Base interactions energy: -364.984 where: short stacking energy: -167.795 Base-Backbone interact. energy: 0.087 local terms energy: -167.846016 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -43.479 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -512.110974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.110974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166737 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -183.329 Base-Backbone interact. energy: -0.088 local terms energy: -157.894043 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -41.926 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -487.140892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266476 (E_RNA) where: Base-Base interactions energy: -315.570 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.216 local terms energy: -171.480469 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -40.050 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: 231 Temperature: 1.150000 Total energy: -445.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.467195 (E_RNA) where: Base-Base interactions energy: -285.708 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.154 local terms energy: -159.605195 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -37.542 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: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -455.871630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992772 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.330 local terms energy: -147.088968 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.259 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -342.241671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.241671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.241671 (E_RNA) where: Base-Base interactions energy: -222.469 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.561 local terms energy: -119.211800 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -308.143876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.349161 (E_RNA) where: Base-Base interactions energy: -190.098 where: short stacking energy: -93.151 Base-Backbone interact. energy: -1.090 local terms energy: -117.161223 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -14.966 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: 231 Temperature: 1.350000 Total energy: -338.720227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.720227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.803983 (E_RNA) where: Base-Base interactions energy: -221.719 where: short stacking energy: -111.141 Base-Backbone interact. energy: -0.132 local terms energy: -116.952879 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -28.175 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -579.306223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.320086 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.083 local terms energy: -180.721064 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -53.928 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: 232 Temperature: 0.950000 Total energy: -539.282198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371848 (E_RNA) where: Base-Base interactions energy: -351.647 where: short stacking energy: -189.676 Base-Backbone interact. energy: -0.726 local terms energy: -186.999487 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -56.856 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -534.991363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047677 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.681 local terms energy: -177.298414 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -47.085 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -509.064104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070515 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.014 local terms energy: -173.898482 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -43.508 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: 232 Temperature: 1.100000 Total energy: -490.173918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.173918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.224710 (E_RNA) where: Base-Base interactions energy: -325.877 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.046 local terms energy: -164.301571 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -42.967 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -449.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137812 (E_RNA) where: Base-Base interactions energy: -304.224 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.046 local terms energy: -145.867967 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -43.315 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -479.754485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.754485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.820895 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.126 local terms energy: -134.485841 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -40.471 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -358.920840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.920840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.993110 (E_RNA) where: Base-Base interactions energy: -222.870 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.194 local terms energy: -135.928644 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -26.315 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -345.013956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.013956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.076456 (E_RNA) where: Base-Base interactions energy: -222.294 where: short stacking energy: -108.487 Base-Backbone interact. energy: 1.266 local terms energy: -124.047800 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -26.255 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -303.152032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.152032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.336442 (E_RNA) where: Base-Base interactions energy: -201.701 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.772 local terms energy: -100.863078 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -13.526 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -581.806131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.807172 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -179.726 Base-Backbone interact. energy: 0.625 local terms energy: -178.304139 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.094 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: 233 Temperature: 0.950000 Total energy: -534.269652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298676 (E_RNA) where: Base-Base interactions energy: -356.126 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.036 local terms energy: -178.137030 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -55.086 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -520.234350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.234350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.269496 (E_RNA) where: Base-Base interactions energy: -354.654 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.938 local terms energy: -164.677276 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -46.243 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -504.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391673 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.143 local terms energy: -174.283660 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -47.412 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -463.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614250 (E_RNA) where: Base-Base interactions energy: -310.768 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.311 local terms energy: -152.536122 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.789 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -496.029747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315227 (E_RNA) where: Base-Base interactions energy: -321.915 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.275 local terms energy: -174.125720 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -44.005 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -444.501045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.501045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.661901 (E_RNA) where: Base-Base interactions energy: -307.835 where: short stacking energy: -139.052 Base-Backbone interact. energy: 2.773 local terms energy: -139.599187 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -27.292 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -346.225158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.225158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.287292 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -109.256 Base-Backbone interact. energy: 2.308 local terms energy: -126.274164 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.351 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: 233 Temperature: 1.300000 Total energy: -377.562371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.562371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.847764 (E_RNA) where: Base-Base interactions energy: -246.984 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.831 local terms energy: -130.032828 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -27.419 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -321.501769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.501769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.847309 (E_RNA) where: Base-Base interactions energy: -206.628 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.480 local terms energy: -114.739286 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -14.509 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -580.610226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669897 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.883 local terms energy: -183.009104 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.916 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -541.196432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200576 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -171.845 Base-Backbone interact. energy: 1.502 local terms energy: -189.701760 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -50.256 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -515.609148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657625 (E_RNA) where: Base-Base interactions energy: -337.040 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.592 local terms energy: -178.025576 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.925 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -504.816698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845793 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.303 local terms energy: -162.475952 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -45.963 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -470.373462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.373462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598438 (E_RNA) where: Base-Base interactions energy: -308.140 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.167 local terms energy: -162.291142 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -47.375 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -439.113232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.113232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.334048 (E_RNA) where: Base-Base interactions energy: -283.995 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.910 local terms energy: -154.428622 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -32.512 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -432.673928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.673928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.751235 (E_RNA) where: Base-Base interactions energy: -285.768 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.337 local terms energy: -146.646328 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -33.694 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -360.398349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.808193 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -102.492 Base-Backbone interact. energy: 1.032 local terms energy: -141.232626 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.410 (S_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: -401.871431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.871431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080542 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -128.322 Base-Backbone interact. energy: -1.246 local terms energy: -140.255930 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.326 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -336.070288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.301086 (E_RNA) where: Base-Base interactions energy: -207.000 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.598 local terms energy: -128.702609 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -18.064 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -594.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057819 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -184.113 Base-Backbone interact. energy: -0.566 local terms energy: -181.680024 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.977 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -549.059656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195026 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -186.075 Base-Backbone interact. energy: -0.053 local terms energy: -187.480677 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -55.796 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -531.233391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.631705 (E_RNA) where: Base-Base interactions energy: -345.946 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.009 local terms energy: -185.676541 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -45.966 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -509.321617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385750 (E_RNA) where: Base-Base interactions energy: -335.337 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.215 local terms energy: -173.833523 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -47.112 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -464.699105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.735480 (E_RNA) where: Base-Base interactions energy: -293.917 where: short stacking energy: -142.121 Base-Backbone interact. energy: -2.878 local terms energy: -167.940529 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -44.596 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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -457.229955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.229955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.294078 (E_RNA) where: Base-Base interactions energy: -317.141 where: short stacking energy: -145.521 Base-Backbone interact. energy: 2.064 local terms energy: -142.216735 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -39.371 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -427.531090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.531090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693285 (E_RNA) where: Base-Base interactions energy: -277.292 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.126 local terms energy: -150.275984 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.979 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -426.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669935 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -136.825 Base-Backbone interact. energy: -1.698 local terms energy: -143.825369 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -35.968 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -337.753571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.753571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.135194 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.181 local terms energy: -125.563338 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -24.566 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -314.631819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.802338 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -89.564 Base-Backbone interact. energy: 0.114 local terms energy: -105.023867 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -16.785 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: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -580.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204358 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.179 local terms energy: -184.244895 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.233 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -539.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282375 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.046 local terms energy: -176.414513 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -52.998 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -535.945892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951721 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -185.147 Base-Backbone interact. energy: -0.320 local terms energy: -172.260771 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -53.899 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: 236 Temperature: 1.050000 Total energy: -520.253523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.253523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385231 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -160.327 Base-Backbone interact. energy: -1.145 local terms energy: -164.456397 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.916 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -475.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854793 (E_RNA) where: Base-Base interactions energy: -305.324 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.619 local terms energy: -169.911581 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -42.850 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -447.196065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.196065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206895 (E_RNA) where: Base-Base interactions energy: -295.990 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.719 local terms energy: -150.497793 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.964 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -425.209312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.209312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.297578 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.514 local terms energy: -136.477043 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -33.610 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -410.230569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.230569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.410990 (E_RNA) where: Base-Base interactions energy: -277.819 where: short stacking energy: -127.347 Base-Backbone interact. energy: -0.275 local terms energy: -132.316796 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -29.586 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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -314.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.091839 (E_RNA) where: Base-Base interactions energy: -182.019 where: short stacking energy: -80.905 Base-Backbone interact. energy: 0.063 local terms energy: -133.135064 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -17.833 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -317.240173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.344047 (E_RNA) where: Base-Base interactions energy: -203.335 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.347 local terms energy: -113.662595 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -16.660 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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -577.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888653 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -180.341 Base-Backbone interact. energy: 0.075 local terms energy: -177.995316 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.105 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: 237 Temperature: 0.950000 Total energy: -540.803915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835285 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.578 local terms energy: -191.271690 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -52.119 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: 237 Temperature: 1.000000 Total energy: -524.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685332 (E_RNA) where: Base-Base interactions energy: -345.734 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.732 local terms energy: -178.219346 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.735 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -516.124559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.261711 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.007 local terms energy: -176.721483 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.779 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -492.700735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.700735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030280 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.005 local terms energy: -156.130791 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -45.743 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -474.345404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.345404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.427422 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.298 local terms energy: -159.316566 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -43.175 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: 237 Temperature: 1.200000 Total energy: -439.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.401803 (E_RNA) where: Base-Base interactions energy: -290.748 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.700 local terms energy: -147.954216 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -32.647 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -442.611604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.628403 (E_RNA) where: Base-Base interactions energy: -316.575 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.363 local terms energy: -125.690269 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -40.506 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -309.530051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.530051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.537358 (E_RNA) where: Base-Base interactions energy: -200.363 where: short stacking energy: -77.538 Base-Backbone interact. energy: 0.561 local terms energy: -109.734886 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -15.374 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -328.485858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.485858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.604337 (E_RNA) where: Base-Base interactions energy: -225.214 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.396 local terms energy: -102.994073 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -15.879 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: 238 Temperature: 0.900000 Total energy: -586.227512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281722 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -175.998 Base-Backbone interact. energy: -0.638 local terms energy: -186.359365 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -53.116 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -541.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107930 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -177.607 Base-Backbone interact. energy: -0.093 local terms energy: -172.272282 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.485 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: 238 Temperature: 1.000000 Total energy: -523.996121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.996121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.066029 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.044 local terms energy: -184.956448 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.872 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -500.382278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.382278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409014 (E_RNA) where: Base-Base interactions energy: -335.231 where: short stacking energy: -169.828 Base-Backbone interact. energy: 0.410 local terms energy: -165.587864 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.166 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -487.911261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993086 (E_RNA) where: Base-Base interactions energy: -328.921 where: short stacking energy: -160.184 Base-Backbone interact. energy: 0.719 local terms energy: -159.790628 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -39.986 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -453.621634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.621634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.714135 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.333 local terms energy: -145.238687 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -42.991 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -447.469562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.602269 (E_RNA) where: Base-Base interactions energy: -310.349 where: short stacking energy: -147.219 Base-Backbone interact. energy: -0.899 local terms energy: -136.354560 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -42.158 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -432.712946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.712946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925557 (E_RNA) where: Base-Base interactions energy: -288.333 where: short stacking energy: -144.877 Base-Backbone interact. energy: -1.020 local terms energy: -143.573456 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -38.176 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -306.515005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.882603 (E_RNA) where: Base-Base interactions energy: -176.861 where: short stacking energy: -89.181 Base-Backbone interact. energy: 0.481 local terms energy: -130.503084 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -17.161 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -305.745832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.831352 (E_RNA) where: Base-Base interactions energy: -199.205 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.081 local terms energy: -106.545411 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -12.355 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -590.521130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548996 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.968 local terms energy: -188.112214 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -49.794 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: 239 Temperature: 0.950000 Total energy: -539.531463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.531463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716452 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.139 local terms energy: -167.346039 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.227 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: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -503.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022857 (E_RNA) where: Base-Base interactions energy: -330.710 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.041 local terms energy: -173.272118 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.266 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: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -517.120602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.120602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239950 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.332 local terms energy: -161.138942 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -44.246 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: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -485.032195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.202754 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.317 local terms energy: -167.128328 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -39.864 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -452.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.161854 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -142.519 Base-Backbone interact. energy: 0.443 local terms energy: -143.824722 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -432.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.281090 (E_RNA) where: Base-Base interactions energy: -277.641 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.741 local terms energy: -153.899313 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -31.410 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -414.627410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.627410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.723374 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -139.606 Base-Backbone interact. energy: -0.057 local terms energy: -139.043895 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.607 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -317.387328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.387328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.736866 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.151 local terms energy: -136.530660 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -18.275 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -322.618355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.618355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.787694 (E_RNA) where: Base-Base interactions energy: -198.765 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.220 local terms energy: -123.802143 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -20.343 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -574.364909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402397 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.250 local terms energy: -187.136306 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -48.783 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -553.232342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453485 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.590 local terms energy: -174.513731 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -45.980 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: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -512.130785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.314587 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -168.761 Base-Backbone interact. energy: -3.325 local terms energy: -154.954551 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -46.406 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.268862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290754 (E_RNA) where: Base-Base interactions energy: -353.869 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.014 local terms energy: -187.408348 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -53.847 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -484.164614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433223 (E_RNA) where: Base-Base interactions energy: -324.664 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.798 local terms energy: -158.970887 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -40.381 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -445.726956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.726956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.864075 (E_RNA) where: Base-Base interactions energy: -296.005 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.428 local terms energy: -149.431302 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -34.599 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -426.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.563093 (E_RNA) where: Base-Base interactions energy: -279.364 where: short stacking energy: -129.598 Base-Backbone interact. energy: -1.501 local terms energy: -145.698172 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -34.601 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: 240 Temperature: 1.250000 Total energy: -383.094686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.094686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616842 (E_RNA) where: Base-Base interactions energy: -254.843 where: short stacking energy: -112.286 Base-Backbone interact. energy: 1.811 local terms energy: -130.584494 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -20.226 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -331.407352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407352 (E_RNA) where: Base-Base interactions energy: -205.255 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.049 local terms energy: -126.103177 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -312.195499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.195499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.422115 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.325 local terms energy: -117.169147 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -19.663 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -556.627984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641306 (E_RNA) where: Base-Base interactions energy: -375.485 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.109 local terms energy: -181.047195 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.661 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -554.056284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079532 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.198 local terms energy: -168.017838 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -40.898 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -531.911584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157780 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.207 local terms energy: -165.231172 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.271 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -522.220298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322236 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.392 local terms energy: -165.162967 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -51.143 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: 241 Temperature: 1.100000 Total energy: -498.073452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.074627 (E_RNA) where: Base-Base interactions energy: -332.491 where: short stacking energy: -163.567 Base-Backbone interact. energy: -1.527 local terms energy: -164.057019 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.968 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -426.904984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.904984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.908668 (E_RNA) where: Base-Base interactions energy: -274.779 where: short stacking energy: -121.632 Base-Backbone interact. energy: 1.087 local terms energy: -153.215847 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -26.867 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -442.472898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.472898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.840387 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -147.195 Base-Backbone interact. energy: 1.468 local terms energy: -151.470116 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -40.672 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -343.503796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.503796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.615535 (E_RNA) where: Base-Base interactions energy: -214.472 where: short stacking energy: -93.443 Base-Backbone interact. energy: -0.276 local terms energy: -128.867129 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -18.521 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -349.348711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.348711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.436730 (E_RNA) where: Base-Base interactions energy: -223.795 where: short stacking energy: -96.378 Base-Backbone interact. energy: -0.371 local terms energy: -125.270473 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -22.025 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -322.472350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559468 (E_RNA) where: Base-Base interactions energy: -198.732 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.878 local terms energy: -122.949556 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -18.430 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -553.043419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.047617 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -160.795 Base-Backbone interact. energy: -1.329 local terms energy: -171.088797 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -41.891 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -542.973385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030847 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.077 local terms energy: -176.701746 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.983 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -521.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889094 (E_RNA) where: Base-Base interactions energy: -340.713 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.352 local terms energy: -180.824098 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -46.796 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -511.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407552 (E_RNA) where: Base-Base interactions energy: -345.935 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.219 local terms energy: -165.253719 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -42.187 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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -487.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.220243 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.852 local terms energy: -166.227841 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.273 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -432.529698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.761431 (E_RNA) where: Base-Base interactions energy: -288.430 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.165 local terms energy: -144.166381 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -33.679 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -447.024757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.042906 (E_RNA) where: Base-Base interactions energy: -310.223 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.209 local terms energy: -136.611107 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -35.982 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -332.585501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.585501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.702862 (E_RNA) where: Base-Base interactions energy: -211.062 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.766 local terms energy: -120.875664 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -24.148 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -364.522770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.582773 (E_RNA) where: Base-Base interactions energy: -233.729 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.827 local terms energy: -131.681380 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -24.013 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -316.352289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.352289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.375802 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -92.170 Base-Backbone interact. energy: -1.782 local terms energy: -126.067150 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -18.509 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -564.161177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172898 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.023 local terms energy: -188.287195 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.545 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -536.409561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409561 (E_RNA) where: Base-Base interactions energy: -349.499 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.863 local terms energy: -186.048371 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -487.864998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070021 (E_RNA) where: Base-Base interactions energy: -317.042 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.306 local terms energy: -170.721484 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -47.413 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -523.367301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.401080 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -176.661 Base-Backbone interact. energy: -0.124 local terms energy: -178.099819 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -53.483 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -517.942225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950194 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.399 local terms energy: -167.216704 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.950 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -438.959290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.959290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.167213 (E_RNA) where: Base-Base interactions energy: -293.938 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.109 local terms energy: -145.119956 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -35.986 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -387.084085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392323 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -109.648 Base-Backbone interact. energy: -1.152 local terms energy: -141.873488 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -19.000 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: 243 Temperature: 1.250000 Total energy: -383.646454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654186 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -124.815 Base-Backbone interact. energy: 1.388 local terms energy: -136.752961 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -21.977 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -326.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.627179 (E_RNA) where: Base-Base interactions energy: -194.822 where: short stacking energy: -94.666 Base-Backbone interact. energy: -0.244 local terms energy: -131.560972 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -17.938 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -320.229772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.229772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.289095 (E_RNA) where: Base-Base interactions energy: -208.853 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.195 local terms energy: -111.241058 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -15.540 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -548.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578167 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.661 local terms energy: -184.746832 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -568.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588431 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.120 local terms energy: -175.244189 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -46.694 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -517.707709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.835136 (E_RNA) where: Base-Base interactions energy: -345.798 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.501 local terms energy: -171.536525 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -43.522 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -490.923544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.097310 (E_RNA) where: Base-Base interactions energy: -326.269 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.071 local terms energy: -164.757551 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.213 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -510.201160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.201160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.372188 (E_RNA) where: Base-Base interactions energy: -350.603 where: short stacking energy: -157.655 Base-Backbone interact. energy: 0.352 local terms energy: -160.121292 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.815 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -437.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.537413 (E_RNA) where: Base-Base interactions energy: -286.834 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.118 local terms energy: -150.585468 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -410.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.813677 (E_RNA) where: Base-Base interactions energy: -271.230 where: short stacking energy: -131.528 Base-Backbone interact. energy: 3.113 local terms energy: -142.697085 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -37.295 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: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -380.183673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.183673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409703 (E_RNA) where: Base-Base interactions energy: -243.818 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.299 local terms energy: -136.292293 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -25.320 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -330.454205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.454205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493009 (E_RNA) where: Base-Base interactions energy: -219.711 where: short stacking energy: -92.333 Base-Backbone interact. energy: 4.199 local terms energy: -114.981055 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -8.503 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -321.639411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.639411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.645650 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -95.093 Base-Backbone interact. energy: -1.710 local terms energy: -104.326998 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -12.572 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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -552.950274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.961628 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -178.783 Base-Backbone interact. energy: -0.244 local terms energy: -182.467021 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -53.020 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: 245 Temperature: 0.950000 Total energy: -567.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417674 (E_RNA) where: Base-Base interactions energy: -392.774 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.240 local terms energy: -174.402976 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -45.946 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -519.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.032790 (E_RNA) where: Base-Base interactions energy: -336.889 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.799 local terms energy: -182.345007 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -46.688 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: 245 Temperature: 1.050000 Total energy: -516.742121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786483 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.854 local terms energy: -152.316703 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -40.783 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -450.205637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.205637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.390032 (E_RNA) where: Base-Base interactions energy: -290.400 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.546 local terms energy: -159.444012 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -42.647 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -445.020433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.020433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.148143 (E_RNA) where: Base-Base interactions energy: -291.533 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.402 local terms energy: -153.213087 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -37.243 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: 245 Temperature: 1.200000 Total energy: -436.536316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.536316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.551473 (E_RNA) where: Base-Base interactions energy: -294.217 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.245 local terms energy: -142.089107 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -34.003 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -329.202617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435465 (E_RNA) where: Base-Base interactions energy: -202.048 where: short stacking energy: -103.077 Base-Backbone interact. energy: 0.496 local terms energy: -127.884151 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -17.547 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -368.896662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.896662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.950419 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.636 local terms energy: -139.912487 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -22.394 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -329.900237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.900237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.922912 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.243 local terms energy: -115.819151 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -17.385 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -568.902780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945455 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.030 local terms energy: -181.309050 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -45.776 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: 246 Temperature: 0.950000 Total energy: -534.152525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.152525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195173 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -180.494 Base-Backbone interact. energy: -0.441 local terms energy: -174.101252 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -48.868 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -552.244250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.244250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244250 (E_RNA) where: Base-Base interactions energy: -374.339 where: short stacking energy: -179.994 Base-Backbone interact. energy: -1.657 local terms energy: -176.247757 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -511.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318849 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.206 local terms energy: -174.975540 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -48.770 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: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -463.981543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.981543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179915 (E_RNA) where: Base-Base interactions energy: -313.877 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.128 local terms energy: -150.174858 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -40.253 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -473.776149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.776149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.805960 (E_RNA) where: Base-Base interactions energy: -315.708 where: short stacking energy: -153.308 Base-Backbone interact. energy: 1.395 local terms energy: -159.492308 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -44.321 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: 246 Temperature: 1.200000 Total energy: -420.612482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.612482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.669398 (E_RNA) where: Base-Base interactions energy: -280.214 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.358 local terms energy: -140.098331 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -37.194 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -342.062432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.062432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.062432 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.267 local terms energy: -132.074396 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -338.038172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181820 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.443 local terms energy: -113.471428 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -23.937 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: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -332.169799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.169799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.295536 (E_RNA) where: Base-Base interactions energy: -220.651 where: short stacking energy: -104.090 Base-Backbone interact. energy: 0.209 local terms energy: -111.853248 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -29.987 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -568.584036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657435 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -171.468 Base-Backbone interact. energy: -1.506 local terms energy: -181.165907 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -47.317 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -571.318355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597754 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.348 local terms energy: -179.586291 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -46.586 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -542.743981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995919 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -184.019 Base-Backbone interact. energy: -0.047 local terms energy: -187.442422 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -57.526 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -471.675103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.675103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884826 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.370 local terms energy: -164.369707 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -41.063 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -472.470020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.626918 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.900 local terms energy: -163.736538 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -44.071 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -447.208684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.208684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221996 (E_RNA) where: Base-Base interactions energy: -313.561 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.380 local terms energy: -133.281127 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -33.668 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -435.364959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488538 (E_RNA) where: Base-Base interactions energy: -288.031 where: short stacking energy: -142.506 Base-Backbone interact. energy: 1.069 local terms energy: -148.526634 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.443 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -361.907719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.907719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.222595 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -110.047 Base-Backbone interact. energy: 0.069 local terms energy: -127.128985 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -26.740 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -340.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.039407 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.852 local terms energy: -136.668873 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -22.660 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -310.448417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.483712 (E_RNA) where: Base-Base interactions energy: -183.359 where: short stacking energy: -85.073 Base-Backbone interact. energy: -2.347 local terms energy: -124.777047 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -11.356 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -570.532597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022169 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -164.813 Base-Backbone interact. energy: -1.185 local terms energy: -183.880088 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.490 (S_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: 248 Temperature: 0.950000 Total energy: -569.050721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122409 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.205 local terms energy: -168.640697 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.860 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -476.981988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.981988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027226 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -139.778 Base-Backbone interact. energy: 1.032 local terms energy: -153.275075 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -34.366 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -514.320950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.320950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.329472 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.371 local terms energy: -170.989283 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -45.332 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -449.990756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.990756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025288 (E_RNA) where: Base-Base interactions energy: -292.301 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.249 local terms energy: -157.474929 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -35.576 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -452.170974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.170974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.210345 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.173 local terms energy: -155.084655 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -46.787 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -422.274349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417048 (E_RNA) where: Base-Base interactions energy: -277.027 where: short stacking energy: -138.085 Base-Backbone interact. energy: -1.013 local terms energy: -144.377555 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -40.782 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -340.705299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.705299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730505 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -86.261 Base-Backbone interact. energy: -0.889 local terms energy: -132.216106 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -15.361 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -306.321129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.321129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.403575 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -94.532 Base-Backbone interact. energy: -1.075 local terms energy: -108.954542 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -17.685 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -293.524033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.524033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709239 (E_RNA) where: Base-Base interactions energy: -195.201 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.381 local terms energy: -98.127435 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -11.077 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -575.878977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934608 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.019 local terms energy: -185.486288 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -47.948 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -567.968893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049640 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.788 local terms energy: -163.074208 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -44.122 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -494.464650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528752 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -150.406 Base-Backbone interact. energy: 0.780 local terms energy: -174.828180 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -38.893 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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -515.612550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.612550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.703048 (E_RNA) where: Base-Base interactions energy: -341.619 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.157 local terms energy: -173.926494 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.361 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -446.077707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.077707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.200418 (E_RNA) where: Base-Base interactions energy: -296.119 where: short stacking energy: -136.154 Base-Backbone interact. energy: 0.300 local terms energy: -150.380780 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -36.406 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: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -425.589355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.589355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.028785 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.450 local terms energy: -160.431225 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -38.838 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -378.806004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820002 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -128.311 Base-Backbone interact. energy: -1.231 local terms energy: -148.709342 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -37.070 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -347.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747117 (E_RNA) where: Base-Base interactions energy: -234.021 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.238 local terms energy: -113.487970 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -18.527 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -331.201569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.201569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.453002 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.526 local terms energy: -119.264899 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -21.797 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: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -310.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236475 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.530 local terms energy: -118.558719 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -13.050 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -569.768026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768026 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.707 local terms energy: -176.156834 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -552.827067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848176 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.269 local terms energy: -179.190847 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -45.467 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -503.153418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.153418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.198397 (E_RNA) where: Base-Base interactions energy: -323.707 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.357 local terms energy: -179.134215 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.510 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -508.236879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.236879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259079 (E_RNA) where: Base-Base interactions energy: -338.173 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.010 local terms energy: -170.076290 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.662 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -459.627492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.641377 (E_RNA) where: Base-Base interactions energy: -303.905 where: short stacking energy: -146.253 Base-Backbone interact. energy: 0.568 local terms energy: -156.303959 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.270 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -423.047864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.047864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147592 (E_RNA) where: Base-Base interactions energy: -276.356 where: short stacking energy: -139.589 Base-Backbone interact. energy: 0.100 local terms energy: -146.891517 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -35.616 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -387.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.434082 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.937 local terms energy: -151.332949 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -27.606 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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -376.334431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.334431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412365 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -111.615 Base-Backbone interact. energy: 0.399 local terms energy: -135.372303 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -26.565 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: 250 Temperature: 1.300000 Total energy: -369.314540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.314540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370769 (E_RNA) where: Base-Base interactions energy: -240.250 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.621 local terms energy: -128.500520 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -35.149 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -327.242383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.242383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.633202 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -84.913 Base-Backbone interact. energy: 0.758 local terms energy: -129.039898 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -23.451 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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -566.471846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551709 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.683 local terms energy: -173.372206 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.531 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: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -553.087856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.087856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201398 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.367 local terms energy: -174.750068 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.598 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -516.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150071 (E_RNA) where: Base-Base interactions energy: -347.046 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.925 local terms energy: -168.179577 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -45.749 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: 251 Temperature: 1.050000 Total energy: -529.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.539467 (E_RNA) where: Base-Base interactions energy: -352.521 where: short stacking energy: -179.521 Base-Backbone interact. energy: -0.010 local terms energy: -177.008202 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -52.657 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -467.019664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.019664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.189894 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -155.212 Base-Backbone interact. energy: 0.266 local terms energy: -145.780713 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -39.311 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -409.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.057407 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -131.345 Base-Backbone interact. energy: -0.122 local terms energy: -161.018413 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -36.612 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -375.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.142335 (E_RNA) where: Base-Base interactions energy: -246.459 where: short stacking energy: -119.789 Base-Backbone interact. energy: 0.522 local terms energy: -129.205096 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -27.297 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -371.241491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.241491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.293357 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.702 local terms energy: -130.374769 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -28.229 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -346.464612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.464612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.700975 (E_RNA) where: Base-Base interactions energy: -237.551 where: short stacking energy: -125.704 Base-Backbone interact. energy: 1.164 local terms energy: -110.314497 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -22.860 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -341.446730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.515233 (E_RNA) where: Base-Base interactions energy: -222.036 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.596 local terms energy: -118.883452 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -18.522 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -576.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310309 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -168.095 Base-Backbone interact. energy: -1.487 local terms energy: -184.499962 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.323 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -574.062333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068437 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -172.858 Base-Backbone interact. energy: 1.329 local terms energy: -184.612655 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.697 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: 252 Temperature: 1.000000 Total energy: -522.617041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.617041 (E_RNA) where: Base-Base interactions energy: -350.832 where: short stacking energy: -176.977 Base-Backbone interact. energy: 0.061 local terms energy: -171.845805 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -515.087602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.087602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186030 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.102 local terms energy: -175.733244 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.317 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -484.446084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.567663 (E_RNA) where: Base-Base interactions energy: -326.548 where: short stacking energy: -143.501 Base-Backbone interact. energy: -1.037 local terms energy: -156.982234 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -38.113 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -456.572922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.572922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.670829 (E_RNA) where: Base-Base interactions energy: -298.288 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.603 local terms energy: -157.780381 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -42.974 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -390.918635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918635 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -115.521 Base-Backbone interact. energy: 1.521 local terms energy: -139.076962 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -26.095 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -364.346877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.346877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.466582 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.394 local terms energy: -127.521309 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -27.947 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: 252 Temperature: 1.300000 Total energy: -322.274747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.340087 (E_RNA) where: Base-Base interactions energy: -193.030 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.336 local terms energy: -128.973872 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -17.448 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -320.801247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.801247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127889 (E_RNA) where: Base-Base interactions energy: -211.910 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.510 local terms energy: -108.707697 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -11.643 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -576.902978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.902978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912877 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.204 local terms energy: -176.335807 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -565.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570028 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.381 local terms energy: -177.139987 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.083 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -511.564746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.629855 (E_RNA) where: Base-Base interactions energy: -338.131 where: short stacking energy: -168.829 Base-Backbone interact. energy: -1.126 local terms energy: -172.372921 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -48.888 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -502.642729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811515 (E_RNA) where: Base-Base interactions energy: -337.922 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.063 local terms energy: -164.826572 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -45.552 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -497.308137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.308137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.308137 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.176 local terms energy: -165.337073 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -441.230613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230613 (E_RNA) where: Base-Base interactions energy: -293.198 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.035 local terms energy: -147.998104 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -388.774804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790399 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -114.756 Base-Backbone interact. energy: 1.291 local terms energy: -121.383044 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -28.906 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: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -359.854421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.854421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885954 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.760 local terms energy: -121.735864 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -23.870 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -380.464989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743765 (E_RNA) where: Base-Base interactions energy: -258.113 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.170 local terms energy: -122.460739 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -25.474 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -311.821600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.821600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.866315 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -88.984 Base-Backbone interact. energy: 0.022 local terms energy: -127.258092 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -17.291 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -574.917505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938132 (E_RNA) where: Base-Base interactions energy: -391.620 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.614 local terms energy: -182.704480 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -48.339 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -561.249757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252055 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -167.945 Base-Backbone interact. energy: 1.530 local terms energy: -175.568340 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.449 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: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -528.669603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683170 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -180.765 Base-Backbone interact. energy: -0.077 local terms energy: -170.503072 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -51.386 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -450.964604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.964604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.010737 (E_RNA) where: Base-Base interactions energy: -294.569 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.184 local terms energy: -156.257300 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -38.826 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -465.076688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.076688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128825 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.313 local terms energy: -159.950060 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.654 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -407.266557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.266557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.268909 (E_RNA) where: Base-Base interactions energy: -258.506 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.265 local terms energy: -148.498251 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -30.700 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -422.442965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.656546 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.388 local terms energy: -140.441510 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -32.078 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -325.550107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.550107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823081 (E_RNA) where: Base-Base interactions energy: -188.674 where: short stacking energy: -105.558 Base-Backbone interact. energy: -1.266 local terms energy: -135.883900 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -23.295 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -397.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.598755 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.297 local terms energy: -135.817958 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -33.279 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -322.157087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.218626 (E_RNA) where: Base-Base interactions energy: -200.707 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.315 local terms energy: -121.197256 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -7.366 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -563.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796640 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.530 local terms energy: -174.804104 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -557.387682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387682 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.092 local terms energy: -184.002326 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -527.529538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530729 (E_RNA) where: Base-Base interactions energy: -353.657 where: short stacking energy: -170.784 Base-Backbone interact. energy: 0.111 local terms energy: -173.984658 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.233 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -458.903314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.903314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.938578 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.236 local terms energy: -157.354631 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -31.980 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -478.612656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.840474 (E_RNA) where: Base-Base interactions energy: -324.901 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.429 local terms energy: -153.510603 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -42.685 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: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -427.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.557604 (E_RNA) where: Base-Base interactions energy: -308.463 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.600 local terms energy: -118.494239 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -27.513 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -399.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.670264 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.531 local terms energy: -139.777589 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -32.319 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -400.648485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.648485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.743371 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -115.295 Base-Backbone interact. energy: 0.308 local terms energy: -140.616679 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -30.133 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: 255 Temperature: 1.300000 Total energy: -332.432767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.432767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.580976 (E_RNA) where: Base-Base interactions energy: -199.111 where: short stacking energy: -91.090 Base-Backbone interact. energy: -1.048 local terms energy: -132.422166 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -21.633 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -311.960724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.071149 (E_RNA) where: Base-Base interactions energy: -190.318 where: short stacking energy: -85.596 Base-Backbone interact. energy: -1.217 local terms energy: -120.535967 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -23.370 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -568.581440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656720 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.262 local terms energy: -185.060501 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -52.939 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: -556.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352786 (E_RNA) where: Base-Base interactions energy: -378.064 where: short stacking energy: -171.550 Base-Backbone interact. energy: 0.351 local terms energy: -178.639675 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -528.130676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.130676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161578 (E_RNA) where: Base-Base interactions energy: -347.440 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.219 local terms energy: -180.502387 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -48.444 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -471.150261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.150261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422249 (E_RNA) where: Base-Base interactions energy: -307.387 where: short stacking energy: -143.496 Base-Backbone interact. energy: 1.102 local terms energy: -165.138156 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -41.067 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -461.133704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.284957 (E_RNA) where: Base-Base interactions energy: -312.238 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.492 local terms energy: -148.554587 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -36.482 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -490.098102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098102 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.105 local terms energy: -166.586661 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -364.702876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.849976 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.219 local terms energy: -129.208760 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -20.002 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -388.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.123406 (E_RNA) where: Base-Base interactions energy: -261.865 where: short stacking energy: -124.632 Base-Backbone interact. energy: 0.397 local terms energy: -126.655380 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -23.464 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -310.284915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.284915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.295848 (E_RNA) where: Base-Base interactions energy: -194.338 where: short stacking energy: -99.323 Base-Backbone interact. energy: 2.314 local terms energy: -118.271437 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -12.863 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -307.811156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.811156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.856499 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.221 local terms energy: -109.947110 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -10.731 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -569.116827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250199 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -177.882 Base-Backbone interact. energy: -0.280 local terms energy: -170.508261 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.955 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -562.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066207 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.163 local terms energy: -177.417445 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -52.533 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -532.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242946 (E_RNA) where: Base-Base interactions energy: -349.575 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.009 local terms energy: -182.658779 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -45.594 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -521.409889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464334 (E_RNA) where: Base-Base interactions energy: -353.082 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.164 local terms energy: -168.217865 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -45.999 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -462.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.064992 (E_RNA) where: Base-Base interactions energy: -303.815 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.941 local terms energy: -158.309677 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -45.314 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -489.160024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.160024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.361375 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -161.112 Base-Backbone interact. energy: 1.452 local terms energy: -161.538245 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.605 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: 257 Temperature: 1.200000 Total energy: -376.391555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.407532 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.133 local terms energy: -127.185318 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -21.305 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -345.716421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.032360 (E_RNA) where: Base-Base interactions energy: -206.490 where: short stacking energy: -112.664 Base-Backbone interact. energy: -1.092 local terms energy: -138.450498 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -18.377 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -305.230962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.230962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.434617 (E_RNA) where: Base-Base interactions energy: -190.965 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.422 local terms energy: -114.047562 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -12.547 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -322.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.738758 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -99.678 Base-Backbone interact. energy: -0.233 local terms energy: -113.918144 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -14.890 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -563.688301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992488 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.927 local terms energy: -185.080137 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.636 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -572.517335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607162 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.592 local terms energy: -173.722415 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.792 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -535.707168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780937 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.423 local terms energy: -178.523782 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.273 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -488.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038840 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.091 local terms energy: -151.412975 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -482.558882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.813094 (E_RNA) where: Base-Base interactions energy: -326.782 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.020 local terms energy: -156.011493 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.348 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: 258 Temperature: 1.150000 Total energy: -461.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.402270 (E_RNA) where: Base-Base interactions energy: -297.785 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.034 local terms energy: -163.583421 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -38.440 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -369.150136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.150136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155075 (E_RNA) where: Base-Base interactions energy: -248.252 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.413 local terms energy: -120.489620 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.771 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -395.831063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.831063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.881741 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.302 local terms energy: -132.196124 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -33.457 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: 258 Temperature: 1.300000 Total energy: -328.487378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.513434 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.786 local terms energy: -128.498797 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -25.746 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -337.895812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082154 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -107.402 Base-Backbone interact. energy: 0.411 local terms energy: -126.972400 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -24.560 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: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -565.664221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740606 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.205 local terms energy: -171.350893 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.837 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -565.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.509340 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -171.453 Base-Backbone interact. energy: 1.298 local terms energy: -181.949628 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.247 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -542.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943329 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -168.827 Base-Backbone interact. energy: 0.037 local terms energy: -175.244584 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -53.682 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -491.098642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.098642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106616 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.074 local terms energy: -163.425778 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -43.901 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -448.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.750836 (E_RNA) where: Base-Base interactions energy: -292.713 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.107 local terms energy: -155.930225 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -42.586 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -452.659930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.659930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780999 (E_RNA) where: Base-Base interactions energy: -286.830 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.348 local terms energy: -165.602804 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -39.699 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -378.705620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.732478 (E_RNA) where: Base-Base interactions energy: -240.346 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.960 local terms energy: -137.426547 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -19.034 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -346.851661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.851661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934932 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -112.285 Base-Backbone interact. energy: -1.256 local terms energy: -118.511908 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -21.364 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: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -365.202453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.202453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654813 (E_RNA) where: Base-Base interactions energy: -230.547 where: short stacking energy: -109.093 Base-Backbone interact. energy: 0.926 local terms energy: -136.034384 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -31.155 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -298.670965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.670965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.712411 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.483 local terms energy: -125.990730 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -18.753 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -583.599269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660477 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -175.316 Base-Backbone interact. energy: 0.863 local terms energy: -179.245614 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -53.962 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -575.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865975 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -186.584 Base-Backbone interact. energy: -0.181 local terms energy: -175.894847 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -52.384 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -503.361647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.361647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.504387 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.030 local terms energy: -166.505761 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.081 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -528.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048303 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -168.509 Base-Backbone interact. energy: 1.134 local terms energy: -165.026079 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -46.542 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -480.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945204 (E_RNA) where: Base-Base interactions energy: -313.333 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.457 local terms energy: -167.155155 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.081 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: 260 Temperature: 1.150000 Total energy: -464.028898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.220948 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -148.726 Base-Backbone interact. energy: -1.497 local terms energy: -167.747032 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -38.177 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -354.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.003054 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.739 local terms energy: -127.333207 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -12.456 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -325.008400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.008400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.226831 (E_RNA) where: Base-Base interactions energy: -206.376 where: short stacking energy: -110.320 Base-Backbone interact. energy: -0.367 local terms energy: -118.484058 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -20.955 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: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -340.218006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.218006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.281895 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -105.829 Base-Backbone interact. energy: 1.301 local terms energy: -136.298225 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -28.096 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -325.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.707829 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.518 local terms energy: -119.756726 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -16.845 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -575.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996691 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.439 local terms energy: -189.954983 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -549.208318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338019 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.435 local terms energy: -176.047030 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -47.002 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: 261 Temperature: 1.000000 Total energy: -523.858699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923336 (E_RNA) where: Base-Base interactions energy: -346.186 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.031 local terms energy: -177.705961 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -50.288 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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -520.491547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541923 (E_RNA) where: Base-Base interactions energy: -363.252 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.760 local terms energy: -156.529785 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -41.100 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -488.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.654871 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.195 local terms energy: -158.139514 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -46.865 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: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -442.674832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.676743 (E_RNA) where: Base-Base interactions energy: -298.917 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.222 local terms energy: -143.537348 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -29.172 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -374.898075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898075 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -122.455 Base-Backbone interact. energy: 0.154 local terms energy: -136.503293 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -387.127270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.127270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157701 (E_RNA) where: Base-Base interactions energy: -244.459 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.522 local terms energy: -142.176969 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -26.663 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: 261 Temperature: 1.300000 Total energy: -348.085908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.085908 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -99.005 Base-Backbone interact. energy: -2.273 local terms energy: -114.048265 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -293.961722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.961722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.064186 (E_RNA) where: Base-Base interactions energy: -190.225 where: short stacking energy: -85.101 Base-Backbone interact. energy: 2.586 local terms energy: -106.425281 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -17.293 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -563.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896117 (E_RNA) where: Base-Base interactions energy: -382.823 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.285 local terms energy: -180.788020 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -53.717 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -557.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522401 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -163.043 Base-Backbone interact. energy: -1.824 local terms energy: -178.920965 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -45.740 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -539.779874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.779874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974564 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.300 local terms energy: -169.804179 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -46.120 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -476.920742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.920742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966217 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.019 local terms energy: -161.036061 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -37.247 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -467.202457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.285710 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -145.142 Base-Backbone interact. energy: -2.128 local terms energy: -161.578784 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -37.241 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -501.325356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.325356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.345649 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.078 local terms energy: -161.616483 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.090 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -377.532022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.537918 (E_RNA) where: Base-Base interactions energy: -241.739 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.238 local terms energy: -135.561409 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -30.853 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -397.258502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.258502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258502 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.237 local terms energy: -139.733711 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -323.792010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.792010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.805919 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -106.337 Base-Backbone interact. energy: 0.020 local terms energy: -112.930999 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -21.875 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -292.384587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.384587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.657766 (E_RNA) where: Base-Base interactions energy: -178.683 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.686 local terms energy: -113.288632 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -20.726 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -564.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741423 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.988 local terms energy: -189.316286 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.566 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: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -549.939054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019735 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -170.618 Base-Backbone interact. energy: 0.043 local terms energy: -178.315454 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -539.206596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448600 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.911 local terms energy: -166.964401 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -42.817 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -481.275518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.275518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658274 (E_RNA) where: Base-Base interactions energy: -310.169 where: short stacking energy: -149.538 Base-Backbone interact. energy: -1.030 local terms energy: -170.459478 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -44.451 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -470.436271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.436271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.519157 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.098 local terms energy: -155.416535 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.086 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -459.063237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147577 (E_RNA) where: Base-Base interactions energy: -295.044 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.133 local terms energy: -163.970701 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -43.923 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -383.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.541281 (E_RNA) where: Base-Base interactions energy: -254.313 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.258 local terms energy: -128.970320 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -28.813 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -382.148561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.148561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.265294 (E_RNA) where: Base-Base interactions energy: -247.676 where: short stacking energy: -121.007 Base-Backbone interact. energy: -1.057 local terms energy: -133.532182 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -29.145 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -313.185424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.185424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.216903 (E_RNA) where: Base-Base interactions energy: -189.913 where: short stacking energy: -92.660 Base-Backbone interact. energy: 0.739 local terms energy: -124.043320 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -20.059 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -310.203233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.203233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307008 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.577 local terms energy: -117.500377 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -17.735 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -566.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684048 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -184.045 Base-Backbone interact. energy: -0.497 local terms energy: -185.340607 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -554.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288906 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -168.962 Base-Backbone interact. energy: -1.366 local terms energy: -162.358884 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.742 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: 264 Temperature: 1.000000 Total energy: -525.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626952 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -156.218 Base-Backbone interact. energy: 0.374 local terms energy: -170.448412 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -45.299 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: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -505.145472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.145472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189159 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.731 local terms energy: -169.246542 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.218 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: 264 Temperature: 1.100000 Total energy: -478.140517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.140517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.285722 (E_RNA) where: Base-Base interactions energy: -308.127 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.383 local terms energy: -169.775924 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.101 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -465.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.351622 (E_RNA) where: Base-Base interactions energy: -291.373 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.246 local terms energy: -173.732615 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -41.016 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -373.600224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600224 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -113.059 Base-Backbone interact. energy: -1.092 local terms energy: -139.315818 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -393.263053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378701 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.546 local terms energy: -150.325232 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -28.932 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -299.891920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.891920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.017500 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -88.618 Base-Backbone interact. energy: -1.067 local terms energy: -117.389114 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -8.944 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -287.978169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.978169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.324781 (E_RNA) where: Base-Base interactions energy: -179.865 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.940 local terms energy: -107.520006 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -14.705 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -565.088460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111989 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -165.905 Base-Backbone interact. energy: -1.391 local terms energy: -188.423603 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.472 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -551.482446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536605 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.116 local terms energy: -175.628047 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.582 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -540.932109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.950164 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.355 local terms energy: -166.041974 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.493 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: 265 Temperature: 1.050000 Total energy: -469.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.457836 (E_RNA) where: Base-Base interactions energy: -314.139 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.359 local terms energy: -154.960726 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -41.582 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -507.934872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.934872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985232 (E_RNA) where: Base-Base interactions energy: -338.053 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.972 local terms energy: -168.959795 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -42.284 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -457.641161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.641161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.641161 (E_RNA) where: Base-Base interactions energy: -306.759 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.540 local terms energy: -150.342339 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -397.828497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.828497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.979096 (E_RNA) where: Base-Base interactions energy: -265.727 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.242 local terms energy: -132.010778 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -27.853 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -406.916049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.916049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.001671 (E_RNA) where: Base-Base interactions energy: -263.423 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.416 local terms energy: -143.162867 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -31.378 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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -312.453300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.453300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.723260 (E_RNA) where: Base-Base interactions energy: -190.327 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.307 local terms energy: -122.089458 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -18.622 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -316.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088795 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -88.097 Base-Backbone interact. energy: 3.397 local terms energy: -119.302062 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -13.642 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -552.605498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625872 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -168.046 Base-Backbone interact. energy: 0.203 local terms energy: -177.287464 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -43.250 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: 266 Temperature: 0.950000 Total energy: -551.226257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.226257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242049 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -174.047 Base-Backbone interact. energy: 1.059 local terms energy: -181.869784 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -47.712 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -492.928694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.958607 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -174.307 Base-Backbone interact. energy: 0.053 local terms energy: -170.652999 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -44.705 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -526.123568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.139363 (E_RNA) where: Base-Base interactions energy: -363.488 where: short stacking energy: -157.023 Base-Backbone interact. energy: 0.208 local terms energy: -162.859882 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.632 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -507.562563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.562563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581127 (E_RNA) where: Base-Base interactions energy: -339.345 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.890 local terms energy: -167.345567 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.509 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: 266 Temperature: 1.150000 Total energy: -461.723067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.723067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.874700 (E_RNA) where: Base-Base interactions energy: -301.287 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.037 local terms energy: -160.550745 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -35.669 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: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -381.823287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.823287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.825173 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -117.070 Base-Backbone interact. energy: 1.635 local terms energy: -127.157404 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -15.648 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: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -338.347920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.347920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.387156 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -107.316 Base-Backbone interact. energy: 0.758 local terms energy: -118.642879 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -17.013 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -366.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597026 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.375 local terms energy: -144.881599 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -26.863 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -312.314729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.314729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.363964 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -91.843 Base-Backbone interact. energy: -1.396 local terms energy: -114.843130 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -15.364 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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -567.848232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.848232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860533 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -172.135 Base-Backbone interact. energy: 0.317 local terms energy: -184.485992 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.105 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: 267 Temperature: 0.950000 Total energy: -557.569881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.569881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572589 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -174.358 Base-Backbone interact. energy: 0.126 local terms energy: -177.739912 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -49.312 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: 267 Temperature: 1.000000 Total energy: -487.886114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.014937 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -145.104 Base-Backbone interact. energy: 0.874 local terms energy: -175.115959 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -38.561 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: 267 Temperature: 1.050000 Total energy: -526.577704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617405 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.836 local terms energy: -160.079864 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -43.890 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: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -522.392799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489800 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -167.540 Base-Backbone interact. energy: -1.102 local terms energy: -179.933673 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.989 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -423.396505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.396505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.467354 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.574 local terms energy: -149.043758 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.103 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -441.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.703983 (E_RNA) where: Base-Base interactions energy: -286.075 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.668 local terms energy: -156.296747 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -342.072838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.126446 (E_RNA) where: Base-Base interactions energy: -214.740 where: short stacking energy: -99.273 Base-Backbone interact. energy: 1.777 local terms energy: -129.163097 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -18.392 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: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -357.784916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.784916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978915 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.658 local terms energy: -128.570907 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -17.026 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -318.683239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.683239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.125555 (E_RNA) where: Base-Base interactions energy: -210.995 where: short stacking energy: -88.345 Base-Backbone interact. energy: 2.704 local terms energy: -110.834386 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -13.816 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -557.675008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702363 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.018 local terms energy: -176.923299 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -52.935 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -554.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.451006 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.560 local terms energy: -183.396737 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -542.151760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421653 (E_RNA) where: Base-Base interactions energy: -374.129 where: short stacking energy: -178.211 Base-Backbone interact. energy: -1.215 local terms energy: -167.077682 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -46.688 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: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -484.825205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.954266 (E_RNA) where: Base-Base interactions energy: -317.693 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.044 local terms energy: -167.217626 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.293 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -488.290560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431374 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.591 local terms energy: -160.244028 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -43.528 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -383.596469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.596469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.828191 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -114.123 Base-Backbone interact. energy: -1.430 local terms energy: -151.077015 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -25.538 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -419.946705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.946705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.956901 (E_RNA) where: Base-Base interactions energy: -278.970 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.181 local terms energy: -140.806437 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -31.162 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -381.451975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.451975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226435 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.626 local terms energy: -140.309421 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.037 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -327.177586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.177586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.193833 (E_RNA) where: Base-Base interactions energy: -206.393 where: short stacking energy: -82.637 Base-Backbone interact. energy: 2.907 local terms energy: -123.708534 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -14.759 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -312.306315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.306315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346750 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -94.074 Base-Backbone interact. energy: 3.379 local terms energy: -120.255421 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -12.310 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: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -559.459352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552597 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.797 local terms energy: -183.823789 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -52.813 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -568.748434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843145 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.189 local terms energy: -180.388177 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.448 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -548.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895631 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.092 local terms energy: -173.159593 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -42.920 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: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -515.389494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.529967 (E_RNA) where: Base-Base interactions energy: -348.968 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.505 local terms energy: -166.056783 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.979 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -465.455792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.455792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.460979 (E_RNA) where: Base-Base interactions energy: -309.331 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.452 local terms energy: -155.678096 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -34.755 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: 269 Temperature: 1.150000 Total energy: -477.549179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.549179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.628182 (E_RNA) where: Base-Base interactions energy: -314.724 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.171 local terms energy: -162.733638 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -44.156 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -383.560758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.578313 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -128.416 Base-Backbone interact. energy: -0.531 local terms energy: -135.790610 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -32.649 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -357.523369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.523369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605076 (E_RNA) where: Base-Base interactions energy: -225.119 where: short stacking energy: -112.533 Base-Backbone interact. energy: 1.334 local terms energy: -133.819415 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -20.411 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: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -328.353483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.353483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484529 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.403 local terms energy: -120.874955 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -14.947 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -297.097950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.291947 (E_RNA) where: Base-Base interactions energy: -174.216 where: short stacking energy: -89.024 Base-Backbone interact. energy: -1.204 local terms energy: -121.871421 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -6.557 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -563.963756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981418 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.253 local terms energy: -180.521642 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.970 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -538.847748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874251 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.076 local terms energy: -178.552692 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -48.060 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: 270 Temperature: 1.000000 Total energy: -549.280111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320516 (E_RNA) where: Base-Base interactions energy: -384.413 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.038 local terms energy: -164.869135 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -42.416 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -517.719990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758782 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.413 local terms energy: -172.064105 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.505 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -506.896080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.896080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929392 (E_RNA) where: Base-Base interactions energy: -338.031 where: short stacking energy: -158.548 Base-Backbone interact. energy: 0.924 local terms energy: -169.822350 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.167 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -443.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.180156 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.460 local terms energy: -139.293258 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -31.915 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -360.935726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.935726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.394801 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -118.000 Base-Backbone interact. energy: 0.288 local terms energy: -133.961045 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -32.467 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -365.964244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.964244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.035370 (E_RNA) where: Base-Base interactions energy: -224.436 where: short stacking energy: -110.469 Base-Backbone interact. energy: 1.623 local terms energy: -143.221783 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -22.974 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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -313.574348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.574348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867032 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.459 local terms energy: -120.226683 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -18.844 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -294.873855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.047857 (E_RNA) where: Base-Base interactions energy: -173.059 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.286 local terms energy: -121.701992 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -20.281 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -566.040421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247603 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -175.717 Base-Backbone interact. energy: -0.245 local terms energy: -181.148642 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.899 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -554.592129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700754 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -169.243 Base-Backbone interact. energy: 0.488 local terms energy: -171.872447 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.554 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -535.921149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924046 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.171 local terms energy: -178.123605 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.107 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -517.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551243 (E_RNA) where: Base-Base interactions energy: -354.717 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.556 local terms energy: -162.279092 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -46.297 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -484.878525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.878525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.000718 (E_RNA) where: Base-Base interactions energy: -324.502 where: short stacking energy: -154.263 Base-Backbone interact. energy: 0.096 local terms energy: -160.594212 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -42.813 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: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -415.637242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.637242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.739731 (E_RNA) where: Base-Base interactions energy: -260.809 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.372 local terms energy: -154.558575 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -34.299 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -456.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.131877 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -146.417 Base-Backbone interact. energy: 0.344 local terms energy: -154.991605 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.057 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -396.308469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.308469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.347636 (E_RNA) where: Base-Base interactions energy: -258.900 where: short stacking energy: -122.483 Base-Backbone interact. energy: -1.142 local terms energy: -136.305320 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -35.239 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -314.059331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.248359 (E_RNA) where: Base-Base interactions energy: -182.905 where: short stacking energy: -96.925 Base-Backbone interact. energy: 0.079 local terms energy: -131.422509 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.389 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -309.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.497049 (E_RNA) where: Base-Base interactions energy: -194.922 where: short stacking energy: -95.664 Base-Backbone interact. energy: 0.439 local terms energy: -115.014772 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -24.667 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -579.111889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.210432 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -175.165 Base-Backbone interact. energy: -0.168 local terms energy: -182.555418 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.586 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -575.902530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911322 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -177.775 Base-Backbone interact. energy: 1.296 local terms energy: -176.203200 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.820 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: 272 Temperature: 1.000000 Total energy: -539.123837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222503 (E_RNA) where: Base-Base interactions energy: -365.674 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.181 local terms energy: -173.367411 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.729 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -517.562656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666440 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -157.420 Base-Backbone interact. energy: 0.076 local terms energy: -181.507851 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.853 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -469.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.033388 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.189 local terms energy: -156.337699 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -36.444 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -471.368225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368695 (E_RNA) where: Base-Base interactions energy: -318.830 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.426 local terms energy: -152.112124 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -467.289493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.289493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.401611 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -155.687 Base-Backbone interact. energy: 0.024 local terms energy: -150.483734 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -40.772 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -428.398258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.484443 (E_RNA) where: Base-Base interactions energy: -278.425 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.974 local terms energy: -149.085428 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -28.919 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -328.155837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.155837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.312880 (E_RNA) where: Base-Base interactions energy: -204.460 where: short stacking energy: -108.781 Base-Backbone interact. energy: 1.335 local terms energy: -125.187824 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -24.777 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -310.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244512 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -88.365 Base-Backbone interact. energy: 0.064 local terms energy: -103.848262 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.899 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -562.485117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.519421 (E_RNA) where: Base-Base interactions energy: -378.579 where: short stacking energy: -174.144 Base-Backbone interact. energy: -1.554 local terms energy: -182.386360 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -53.191 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -559.143569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155601 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -175.642 Base-Backbone interact. energy: 0.352 local terms energy: -177.500863 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -51.401 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -558.880016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921715 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.378 local terms energy: -169.601773 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -43.574 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: 273 Temperature: 1.050000 Total energy: -532.123152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.123152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347620 (E_RNA) where: Base-Base interactions energy: -350.908 where: short stacking energy: -163.629 Base-Backbone interact. energy: 1.052 local terms energy: -182.491847 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -54.302 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -461.136438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.136438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309945 (E_RNA) where: Base-Base interactions energy: -318.463 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.338 local terms energy: -142.508798 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -43.412 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -460.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.315417 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -130.080 Base-Backbone interact. energy: -0.867 local terms energy: -160.793581 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -35.371 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -454.822695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.822695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.013940 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.055 local terms energy: -150.440599 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -37.760 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -375.496179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.609549 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.291 local terms energy: -135.829729 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -24.601 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -340.816194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.816194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.822060 (E_RNA) where: Base-Base interactions energy: -224.045 where: short stacking energy: -122.228 Base-Backbone interact. energy: -1.174 local terms energy: -115.603242 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -35.078 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -296.514642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.514642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636664 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.626 local terms energy: -112.276557 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -16.290 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -550.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957381 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -168.767 Base-Backbone interact. energy: 0.568 local terms energy: -174.877116 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -563.249580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249580 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.185 local terms energy: -178.724017 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -55.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -542.754745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791683 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.705 local terms energy: -174.433265 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.749 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -537.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179762 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -167.112 Base-Backbone interact. energy: -1.865 local terms energy: -172.352156 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.139 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -458.612657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681349 (E_RNA) where: Base-Base interactions energy: -315.143 where: short stacking energy: -149.248 Base-Backbone interact. energy: 0.080 local terms energy: -143.617841 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -39.114 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -392.219761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.219761 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.482 local terms energy: -134.415414 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -457.275465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.275465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.356395 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.188 local terms energy: -158.674724 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.113 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -349.713235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.713235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.736044 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.061 local terms energy: -123.953600 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -22.329 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -319.863840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.863840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.899470 (E_RNA) where: Base-Base interactions energy: -200.615 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.630 local terms energy: -118.654917 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -20.238 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -325.288680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.288680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.334922 (E_RNA) where: Base-Base interactions energy: -199.501 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.364 local terms energy: -125.470457 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -18.947 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -559.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942788 (E_RNA) where: Base-Base interactions energy: -383.383 where: short stacking energy: -163.986 Base-Backbone interact. energy: 1.601 local terms energy: -178.159936 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.187 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -557.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046294 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.036 local terms energy: -189.791377 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.954 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -532.575680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579246 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.473 local terms energy: -176.545821 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.005 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -549.012369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081714 (E_RNA) where: Base-Base interactions energy: -385.675 where: short stacking energy: -161.072 Base-Backbone interact. energy: 2.666 local terms energy: -166.072615 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -51.037 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -461.251438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.251438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317346 (E_RNA) where: Base-Base interactions energy: -302.717 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.060 local terms energy: -158.540804 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -34.678 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -448.438348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.438348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.478563 (E_RNA) where: Base-Base interactions energy: -293.835 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.555 local terms energy: -154.087933 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -36.304 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -419.898248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.902319 (E_RNA) where: Base-Base interactions energy: -279.296 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.524 local terms energy: -140.081809 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -39.038 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -359.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.725627 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.353 local terms energy: -128.792741 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -21.471 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: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -322.641988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.641988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.796146 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -89.543 Base-Backbone interact. energy: -0.720 local terms energy: -122.658482 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -18.644 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: 275 Temperature: 1.350000 Total energy: -304.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.900662 (E_RNA) where: Base-Base interactions energy: -195.254 where: short stacking energy: -83.619 Base-Backbone interact. energy: -0.295 local terms energy: -109.351242 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.539 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -564.253386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253386 (E_RNA) where: Base-Base interactions energy: -378.248 where: short stacking energy: -169.530 Base-Backbone interact. energy: 1.625 local terms energy: -187.630701 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -553.842266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881367 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -162.729 Base-Backbone interact. energy: 0.750 local terms energy: -178.632777 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.002 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -541.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466052 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.189 local terms energy: -182.991729 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -53.128 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -524.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.064102 (E_RNA) where: Base-Base interactions energy: -366.831 where: short stacking energy: -162.032 Base-Backbone interact. energy: -1.006 local terms energy: -157.227527 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.136 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -478.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.795091 (E_RNA) where: Base-Base interactions energy: -311.637 where: short stacking energy: -152.827 Base-Backbone interact. energy: 1.087 local terms energy: -168.245478 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -40.476 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: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -423.597200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.597200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.597200 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.208 local terms energy: -154.935295 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -368.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.095685 (E_RNA) where: Base-Base interactions energy: -226.943 where: short stacking energy: -100.825 Base-Backbone interact. energy: 0.328 local terms energy: -142.480967 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -25.351 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: 276 Temperature: 1.250000 Total energy: -363.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055039 (E_RNA) where: Base-Base interactions energy: -225.069 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.213 local terms energy: -137.773349 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -26.058 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -356.422418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.422418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.451541 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.746 local terms energy: -133.771020 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -24.485 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -292.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.280780 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.858 local terms energy: -112.256762 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -15.454 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -566.798294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865046 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -174.487 Base-Backbone interact. energy: 0.138 local terms energy: -173.151722 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.821 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: 277 Temperature: 0.950000 Total energy: -549.724220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782644 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -172.437 Base-Backbone interact. energy: 0.034 local terms energy: -172.930694 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -45.409 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -524.157603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.221055 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -161.670 Base-Backbone interact. energy: 0.870 local terms energy: -173.690094 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -44.150 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: 277 Temperature: 1.050000 Total energy: -530.115122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.115122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169946 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.673 local terms energy: -161.184250 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -45.393 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -459.890618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.890618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.962559 (E_RNA) where: Base-Base interactions energy: -295.826 where: short stacking energy: -149.421 Base-Backbone interact. energy: 0.272 local terms energy: -164.409194 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -35.395 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -432.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.193354 (E_RNA) where: Base-Base interactions energy: -277.934 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.104 local terms energy: -154.155395 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -34.710 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -368.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867032 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -109.308 Base-Backbone interact. energy: -1.073 local terms energy: -139.396677 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -387.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682995 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.429 local terms energy: -138.809158 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -24.569 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -360.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100419 (E_RNA) where: Base-Base interactions energy: -230.238 where: short stacking energy: -101.510 Base-Backbone interact. energy: -1.054 local terms energy: -129.808305 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -16.263 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -305.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.452755 (E_RNA) where: Base-Base interactions energy: -184.872 where: short stacking energy: -78.543 Base-Backbone interact. energy: 0.022 local terms energy: -120.602789 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -10.038 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -560.457668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470869 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -179.808 Base-Backbone interact. energy: -0.095 local terms energy: -168.195842 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -51.163 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -559.934422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019398 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.111 local terms energy: -169.907925 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -50.826 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -547.242490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.242490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.257680 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.326 local terms energy: -166.090602 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -46.044 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -518.721805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.721805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835680 (E_RNA) where: Base-Base interactions energy: -353.131 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.136 local terms energy: -165.568808 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.271 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: 278 Temperature: 1.100000 Total energy: -466.090419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.090419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.134989 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -152.157 Base-Backbone interact. energy: 1.165 local terms energy: -162.624295 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.809 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: 278 Temperature: 1.150000 Total energy: -391.496148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.496148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.572032 (E_RNA) where: Base-Base interactions energy: -262.156 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.090 local terms energy: -129.325773 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.868 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -380.249618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.249618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.291435 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -103.414 Base-Backbone interact. energy: 0.037 local terms energy: -127.363273 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -21.880 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -371.919591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.919591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984105 (E_RNA) where: Base-Base interactions energy: -240.562 where: short stacking energy: -113.312 Base-Backbone interact. energy: -1.509 local terms energy: -129.913771 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -22.536 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -343.045827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.045827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355817 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -120.743 Base-Backbone interact. energy: 2.033 local terms energy: -126.253865 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -27.776 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -305.533712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697656 (E_RNA) where: Base-Base interactions energy: -180.378 where: short stacking energy: -90.569 Base-Backbone interact. energy: -1.038 local terms energy: -124.281185 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -9.035 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -561.062285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186555 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -161.414 Base-Backbone interact. energy: -1.006 local terms energy: -184.906461 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -46.988 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -564.687162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803818 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -177.973 Base-Backbone interact. energy: -0.738 local terms energy: -163.370391 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.346 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.016728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044502 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -172.495 Base-Backbone interact. energy: 1.515 local terms energy: -155.969399 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.172 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: 279 Temperature: 1.050000 Total energy: -504.709169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.758562 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.178 local terms energy: -158.773717 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -45.754 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -456.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.131732 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -143.514 Base-Backbone interact. energy: -1.067 local terms energy: -153.918793 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -37.025 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -424.552902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.644970 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -125.380 Base-Backbone interact. energy: 0.251 local terms energy: -144.303438 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -31.054 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -359.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574373 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -101.561 Base-Backbone interact. energy: -2.246 local terms energy: -129.944421 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -20.680 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -352.822183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.066514 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -94.126 Base-Backbone interact. energy: -0.248 local terms energy: -124.544867 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -14.686 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -301.847245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.847245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.939637 (E_RNA) where: Base-Base interactions energy: -192.594 where: short stacking energy: -88.042 Base-Backbone interact. energy: -1.196 local terms energy: -108.149269 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -18.121 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: 279 Temperature: 1.350000 Total energy: -301.641121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.641121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.688577 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.992 local terms energy: -106.970863 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -10.943 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -567.286746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345487 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.638 local terms energy: -175.523381 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.328 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -558.133214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133214 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -181.601 Base-Backbone interact. energy: -0.229 local terms energy: -177.629386 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -529.524886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.524886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.524886 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.663 local terms energy: -154.965461 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -521.738047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.738047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790098 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.185 local terms energy: -162.483640 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -43.659 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -452.701779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.701779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.942973 (E_RNA) where: Base-Base interactions energy: -292.385 where: short stacking energy: -150.206 Base-Backbone interact. energy: 0.454 local terms energy: -161.012098 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -38.819 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: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -410.794586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.794586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.864964 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -115.472 Base-Backbone interact. energy: -0.610 local terms energy: -153.295704 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -28.418 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -364.174988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.174988 (E_RNA) where: Base-Base interactions energy: -227.408 where: short stacking energy: -113.806 Base-Backbone interact. energy: -1.066 local terms energy: -135.701728 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -402.791305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.791305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908300 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.763 local terms energy: -136.148350 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -22.994 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -336.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769672 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.600 local terms energy: -134.315982 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -21.223 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -295.705262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.719206 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -78.351 Base-Backbone interact. energy: -1.074 local terms energy: -110.687467 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -10.966 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -569.225628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252493 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -178.759 Base-Backbone interact. energy: -0.125 local terms energy: -179.368955 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -48.680 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -548.997805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868314 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -180.045 Base-Backbone interact. energy: -0.260 local terms energy: -179.272450 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -52.698 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -544.296924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356753 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.253 local terms energy: -182.406853 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -46.798 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -506.021492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.021492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070013 (E_RNA) where: Base-Base interactions energy: -347.192 where: short stacking energy: -162.482 Base-Backbone interact. energy: -2.434 local terms energy: -156.443834 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.138 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -470.653575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.653575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702543 (E_RNA) where: Base-Base interactions energy: -321.163 where: short stacking energy: -140.232 Base-Backbone interact. energy: 1.101 local terms energy: -150.641333 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -33.230 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -409.011224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.011224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.210369 (E_RNA) where: Base-Base interactions energy: -260.386 where: short stacking energy: -113.517 Base-Backbone interact. energy: -3.223 local terms energy: -145.601173 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -22.810 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: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -395.919798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.919798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982446 (E_RNA) where: Base-Base interactions energy: -253.431 where: short stacking energy: -123.430 Base-Backbone interact. energy: -0.254 local terms energy: -142.297813 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.372 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -333.673654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.734128 (E_RNA) where: Base-Base interactions energy: -206.500 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.559 local terms energy: -126.674819 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -23.053 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -350.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.159013 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.891 local terms energy: -122.918930 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -15.826 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -298.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622363 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -86.684 Base-Backbone interact. energy: -0.499 local terms energy: -121.864111 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -16.738 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -585.506704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606428 (E_RNA) where: Base-Base interactions energy: -395.130 where: short stacking energy: -183.018 Base-Backbone interact. energy: -0.413 local terms energy: -190.063642 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -51.501 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -558.824461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.824461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198964 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -181.364 Base-Backbone interact. energy: -0.262 local terms energy: -178.042404 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.126 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -549.814437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842347 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -176.502 Base-Backbone interact. energy: -0.299 local terms energy: -170.966970 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -53.556 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: 282 Temperature: 1.050000 Total energy: -492.754869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.754869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910414 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.408 local terms energy: -162.992124 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -44.806 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -454.803865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.803865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.858682 (E_RNA) where: Base-Base interactions energy: -296.214 where: short stacking energy: -139.236 Base-Backbone interact. energy: -0.619 local terms energy: -158.025148 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -35.080 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -418.931504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.931504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.935902 (E_RNA) where: Base-Base interactions energy: -275.264 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.423 local terms energy: -143.249360 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -28.071 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -382.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643275 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.021 local terms energy: -137.444626 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -29.020 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -362.940719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.940719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.988990 (E_RNA) where: Base-Base interactions energy: -226.115 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.167 local terms energy: -136.706593 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -26.184 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: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -346.503777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.503777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521574 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -95.007 Base-Backbone interact. energy: -1.305 local terms energy: -134.232033 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -24.634 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: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -306.302129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.302129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704300 (E_RNA) where: Base-Base interactions energy: -181.725 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.616 local terms energy: -124.363064 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.402 (S_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: 283 Temperature: 0.900000 Total energy: -553.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276077 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.934 local terms energy: -179.109399 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.230 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -543.885319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975983 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.222 local terms energy: -178.539314 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.126 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -540.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318469 (E_RNA) where: Base-Base interactions energy: -372.888 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.495 local terms energy: -166.935198 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.802 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -472.935002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.935002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973318 (E_RNA) where: Base-Base interactions energy: -323.527 where: short stacking energy: -142.660 Base-Backbone interact. energy: 0.791 local terms energy: -150.237280 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -41.761 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -495.964759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.964759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.194937 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -146.017 Base-Backbone interact. energy: -0.474 local terms energy: -151.882165 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -41.144 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: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -412.409907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.409907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.603257 (E_RNA) where: Base-Base interactions energy: -269.136 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.721 local terms energy: -142.745937 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -32.644 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: 283 Temperature: 1.200000 Total energy: -357.466900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.581902 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -107.284 Base-Backbone interact. energy: 1.377 local terms energy: -138.434671 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -21.874 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -376.363610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387603 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -110.600 Base-Backbone interact. energy: 0.866 local terms energy: -132.871088 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -22.714 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: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -322.792723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.792723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.084654 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -90.098 Base-Backbone interact. energy: 1.686 local terms energy: -120.451194 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -19.361 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: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -343.584817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.121153 (E_RNA) where: Base-Base interactions energy: -212.934 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.901 local terms energy: -130.286221 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.721 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -560.736737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739866 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.292 local terms energy: -183.632544 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -52.769 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -548.060336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164722 (E_RNA) where: Base-Base interactions energy: -365.566 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.648 local terms energy: -181.950912 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -46.448 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: 284 Temperature: 1.000000 Total energy: -533.583051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.668631 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.726 local terms energy: -172.883246 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -460.969626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.969626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.969626 (E_RNA) where: Base-Base interactions energy: -303.030 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.533 local terms energy: -157.406647 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -499.325734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.325734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.572550 (E_RNA) where: Base-Base interactions energy: -343.542 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.822 local terms energy: -155.209468 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -42.671 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: 284 Temperature: 1.150000 Total energy: -411.564129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.564129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.565207 (E_RNA) where: Base-Base interactions energy: -266.558 where: short stacking energy: -126.462 Base-Backbone interact. energy: -1.211 local terms energy: -143.796517 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -28.049 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -422.295815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.295815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.381875 (E_RNA) where: Base-Base interactions energy: -271.788 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.429 local terms energy: -150.164973 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -24.751 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -406.225573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.225573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.241037 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -126.518 Base-Backbone interact. energy: 0.020 local terms energy: -144.239171 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -30.995 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -346.216796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.555562 (E_RNA) where: Base-Base interactions energy: -215.006 where: short stacking energy: -109.759 Base-Backbone interact. energy: 5.111 local terms energy: -136.660537 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -21.168 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -324.820551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877308 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.704 local terms energy: -122.132565 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -19.128 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -564.784162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859684 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.388 local terms energy: -170.575566 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -49.327 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -555.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248360 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -158.828 Base-Backbone interact. energy: 1.283 local terms energy: -176.802374 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -45.486 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: 285 Temperature: 1.000000 Total energy: -543.881352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881352 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.443 local terms energy: -169.167390 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -530.775742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.775742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775742 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.241 local terms energy: -167.408657 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -463.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.617791 (E_RNA) where: Base-Base interactions energy: -301.366 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.424 local terms energy: -161.828474 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.420 (S_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: -377.804249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916054 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.898 local terms energy: -132.488775 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -26.360 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -364.958672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983591 (E_RNA) where: Base-Base interactions energy: -233.454 where: short stacking energy: -109.976 Base-Backbone interact. energy: 0.174 local terms energy: -131.703342 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -21.272 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -354.865216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.865216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.957775 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.315 local terms energy: -136.906266 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -27.658 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: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -379.396999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396999 (E_RNA) where: Base-Base interactions energy: -234.417 where: short stacking energy: -117.417 Base-Backbone interact. energy: 0.121 local terms energy: -145.100547 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -331.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.960204 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -103.222 Base-Backbone interact. energy: 1.006 local terms energy: -119.353845 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -19.018 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -557.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423625 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.157 local terms energy: -177.767257 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -47.133 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -555.788789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815678 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -161.092 Base-Backbone interact. energy: -1.369 local terms energy: -186.356831 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.559 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -537.618633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.618633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.649111 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.452 local terms energy: -167.444863 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -46.238 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -531.209160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396306 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.309 local terms energy: -176.546568 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.681 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: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -436.913877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.046225 (E_RNA) where: Base-Base interactions energy: -282.435 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.132 local terms energy: -154.479293 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -35.089 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -382.800997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.800997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851187 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.747 local terms energy: -132.575046 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -29.457 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -380.700605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.700605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752740 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -112.442 Base-Backbone interact. energy: 0.906 local terms energy: -140.253754 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -29.227 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -364.219593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.219593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.289363 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.371 local terms energy: -126.196739 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.273 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -318.530693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.530693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.755624 (E_RNA) where: Base-Base interactions energy: -188.021 where: short stacking energy: -94.251 Base-Backbone interact. energy: -1.205 local terms energy: -129.529280 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -12.729 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -342.471026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.471026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.606271 (E_RNA) where: Base-Base interactions energy: -212.412 where: short stacking energy: -90.355 Base-Backbone interact. energy: 0.541 local terms energy: -130.736000 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -25.041 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: 287 Temperature: 0.900000 Total energy: -568.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451947 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.572 local terms energy: -182.138442 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -49.312 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -558.201487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210390 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.645 local terms energy: -182.804171 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -49.991 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -539.498462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597286 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.329 local terms energy: -176.446894 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -45.093 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: 287 Temperature: 1.050000 Total energy: -528.492811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.504026 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.272 local terms energy: -161.657974 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.378 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -449.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687086 (E_RNA) where: Base-Base interactions energy: -288.094 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.132 local terms energy: -161.461269 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -38.859 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: 287 Temperature: 1.150000 Total energy: -388.198811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.309302 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -128.522 Base-Backbone interact. energy: -0.186 local terms energy: -132.274981 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -26.212 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -362.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.217295 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -119.396 Base-Backbone interact. energy: -1.402 local terms energy: -122.627940 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -23.490 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -359.281510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.281510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.432730 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.835 local terms energy: -128.449626 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -22.036 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -369.554199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.554199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554199 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.223 local terms energy: -127.877779 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -336.731175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.731175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.979620 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.238 local terms energy: -137.582330 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -23.956 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -574.130306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239009 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.113 local terms energy: -177.609685 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.245 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -552.246953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321761 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.416 local terms energy: -173.084584 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.416 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -550.318274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.354950 (E_RNA) where: Base-Base interactions energy: -378.955 where: short stacking energy: -166.828 Base-Backbone interact. energy: 1.026 local terms energy: -172.426171 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.565 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -526.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364986 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.536 local terms energy: -160.200522 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -42.875 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -467.622864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622864 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.068 local terms energy: -169.033071 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -400.842753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.842753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.877722 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.128 local terms energy: -141.221741 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -35.588 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -380.346352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.596349 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -118.813 Base-Backbone interact. energy: 0.036 local terms energy: -135.983640 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -27.603 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -338.786913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.786913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.871185 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -92.237 Base-Backbone interact. energy: 0.501 local terms energy: -113.725158 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -16.129 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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -356.467628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.467628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.877822 (E_RNA) where: Base-Base interactions energy: -235.539 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.237 local terms energy: -121.101814 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -322.228727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461930 (E_RNA) where: Base-Base interactions energy: -210.375 where: short stacking energy: -99.828 Base-Backbone interact. energy: 4.981 local terms energy: -117.068160 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -15.878 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -565.517987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529247 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.216 local terms energy: -177.467413 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -47.691 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: 289 Temperature: 0.950000 Total energy: -569.102554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102554 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -162.360 Base-Backbone interact. energy: 0.160 local terms energy: -177.998637 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -539.169002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.169002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.273437 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -170.647 Base-Backbone interact. energy: -1.002 local terms energy: -170.108520 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.309 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: 289 Temperature: 1.050000 Total energy: -480.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.581914 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.905 local terms energy: -167.178274 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -41.140 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -528.618458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.623703 (E_RNA) where: Base-Base interactions energy: -356.325 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.199 local terms energy: -172.100060 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.982 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -407.839083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.839083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.208476 (E_RNA) where: Base-Base interactions energy: -271.890 where: short stacking energy: -128.765 Base-Backbone interact. energy: -1.053 local terms energy: -135.265884 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -30.396 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -391.486327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.486327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602937 (E_RNA) where: Base-Base interactions energy: -248.617 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.199 local terms energy: -142.786220 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -27.960 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -369.079307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.079307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.162370 (E_RNA) where: Base-Base interactions energy: -231.131 where: short stacking energy: -96.553 Base-Backbone interact. energy: 1.955 local terms energy: -139.986929 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -25.855 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -322.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.368663 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.502 local terms energy: -116.559763 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -311.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.242243 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -89.471 Base-Backbone interact. energy: -1.085 local terms energy: -101.728595 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.362 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -561.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.169459 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.861 local terms energy: -177.064724 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -47.132 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -563.713657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.891895 (E_RNA) where: Base-Base interactions energy: -386.814 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.620 local terms energy: -176.458521 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -44.585 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -537.589622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.589622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777219 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.550 local terms energy: -176.249191 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -47.030 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -475.097284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.097284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.098654 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -141.146 Base-Backbone interact. energy: -1.778 local terms energy: -152.145312 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -39.199 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -500.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.937310 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -147.553 Base-Backbone interact. energy: -1.031 local terms energy: -152.604590 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.343 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: 290 Temperature: 1.150000 Total energy: -428.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.475058 (E_RNA) where: Base-Base interactions energy: -281.397 where: short stacking energy: -115.391 Base-Backbone interact. energy: 1.782 local terms energy: -148.860575 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -27.554 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -380.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.012007 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -124.362 Base-Backbone interact. energy: 1.034 local terms energy: -130.775466 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -28.332 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -357.179601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.269660 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -115.828 Base-Backbone interact. energy: 0.138 local terms energy: -125.280300 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -24.148 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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -322.858644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.014142 (E_RNA) where: Base-Base interactions energy: -200.552 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.404 local terms energy: -122.057657 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.268 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -355.014096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.014096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.241540 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -104.807 Base-Backbone interact. energy: 0.120 local terms energy: -130.232890 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -27.817 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -586.882637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928088 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -180.551 Base-Backbone interact. energy: -1.395 local terms energy: -195.280032 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -52.156 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -537.792323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792323 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -165.995 Base-Backbone interact. energy: 0.068 local terms energy: -172.965440 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -539.486239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573304 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.057 local terms energy: -166.196287 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -42.954 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -525.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767698 (E_RNA) where: Base-Base interactions energy: -361.044 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.485 local terms energy: -164.238931 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -47.054 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -476.668836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.668836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707666 (E_RNA) where: Base-Base interactions energy: -323.037 where: short stacking energy: -141.718 Base-Backbone interact. energy: -1.171 local terms energy: -152.499391 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.855 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -449.753339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.753339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987642 (E_RNA) where: Base-Base interactions energy: -298.002 where: short stacking energy: -135.517 Base-Backbone interact. energy: 0.717 local terms energy: -152.703070 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -39.181 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -419.144463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.294367 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -129.708 Base-Backbone interact. energy: 1.130 local terms energy: -138.508494 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -31.839 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -356.302522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.348830 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.777 local terms energy: -124.478763 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -21.313 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: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -313.478048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498154 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.280 local terms energy: -118.382924 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -16.849 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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -347.526758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.526758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748893 (E_RNA) where: Base-Base interactions energy: -214.963 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.971 local terms energy: -131.814672 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -24.737 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -567.385361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452672 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -169.941 Base-Backbone interact. energy: -1.018 local terms energy: -177.255322 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -47.617 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -542.472254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.472254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494348 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.728 local terms energy: -181.063763 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -46.491 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -518.920687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070550 (E_RNA) where: Base-Base interactions energy: -347.607 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.385 local terms energy: -171.078582 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -47.937 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: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -526.083885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377764 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.456 local terms energy: -171.420209 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -42.524 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -446.986688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.045239 (E_RNA) where: Base-Base interactions energy: -299.919 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.082 local terms energy: -147.043626 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.668 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: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -447.864904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.864904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.901249 (E_RNA) where: Base-Base interactions energy: -297.868 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.269 local terms energy: -149.764423 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -35.097 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: 292 Temperature: 1.200000 Total energy: -384.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.232876 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.167 local terms energy: -148.487500 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -32.701 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -397.537202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.537202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593445 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.488 local terms energy: -114.068328 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -27.697 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: 292 Temperature: 1.300000 Total energy: -351.245943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.260642 (E_RNA) where: Base-Base interactions energy: -221.462 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.053 local terms energy: -129.745644 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -18.388 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -313.006606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.006606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.129506 (E_RNA) where: Base-Base interactions energy: -206.069 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.353 local terms energy: -106.707941 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -17.900 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -570.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750701 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -171.937 Base-Backbone interact. energy: 0.339 local terms energy: -186.531124 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.269 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -541.128348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162604 (E_RNA) where: Base-Base interactions energy: -366.683 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.618 local terms energy: -173.862057 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.532 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: 293 Temperature: 1.000000 Total energy: -538.331322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.342033 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.431 local terms energy: -176.858918 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -45.320 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -532.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.741625 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.420 local terms energy: -161.526188 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.667 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -479.857760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890023 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.290 local terms energy: -168.658501 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -45.392 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -427.835986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.860969 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -127.869 Base-Backbone interact. energy: 1.326 local terms energy: -156.261472 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.448 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -389.993755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.993755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.056732 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.471 local terms energy: -138.410386 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -24.446 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -371.824530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.824530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886355 (E_RNA) where: Base-Base interactions energy: -248.002 where: short stacking energy: -112.312 Base-Backbone interact. energy: 1.477 local terms energy: -125.362326 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -20.931 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: 293 Temperature: 1.300000 Total energy: -322.472108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.684942 (E_RNA) where: Base-Base interactions energy: -197.548 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.194 local terms energy: -124.942763 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -15.768 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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -339.785867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.785867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484893 (E_RNA) where: Base-Base interactions energy: -230.053 where: short stacking energy: -98.799 Base-Backbone interact. energy: -1.470 local terms energy: -108.961409 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -20.205 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -577.806950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908168 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.313 local terms energy: -181.932417 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -52.780 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -532.619671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710221 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -162.103 Base-Backbone interact. energy: 0.436 local terms energy: -160.461911 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -43.421 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -535.047706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.055904 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.042 local terms energy: -166.806881 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.510 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -522.812398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812398 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.880 local terms energy: -175.649311 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.526 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -481.400694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.400694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577381 (E_RNA) where: Base-Base interactions energy: -314.387 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.952 local terms energy: -166.237448 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -39.611 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -408.259933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.259933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.269957 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -131.859 Base-Backbone interact. energy: -0.888 local terms energy: -147.331905 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.702 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -368.853236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.853236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.896307 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -114.562 Base-Backbone interact. energy: 2.195 local terms energy: -135.227993 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -21.217 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -416.542165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.542165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.714894 (E_RNA) where: Base-Base interactions energy: -282.281 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.960 local terms energy: -133.474203 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -30.834 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: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -357.673240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.829002 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.660 local terms energy: -126.732004 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -22.971 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -323.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754685 (E_RNA) where: Base-Base interactions energy: -212.458 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.872 local terms energy: -110.424510 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -14.404 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -580.227731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.288913 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -175.343 Base-Backbone interact. energy: -1.794 local terms energy: -184.079608 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -51.543 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -552.739673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.790434 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -171.920 Base-Backbone interact. energy: 0.202 local terms energy: -180.392060 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.138 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -536.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849271 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.226 local terms energy: -158.679536 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -45.086 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -497.766830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.056059 (E_RNA) where: Base-Base interactions energy: -329.750 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.279 local terms energy: -168.026773 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -44.268 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: 295 Temperature: 1.100000 Total energy: -473.539439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.539439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.640444 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.060 local terms energy: -153.950252 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -40.110 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -421.111990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.111990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.261728 (E_RNA) where: Base-Base interactions energy: -266.263 where: short stacking energy: -126.777 Base-Backbone interact. energy: 0.230 local terms energy: -155.228469 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -30.466 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -443.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.101121 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.171 local terms energy: -150.431692 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -39.526 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -431.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.216659 (E_RNA) where: Base-Base interactions energy: -284.045 where: short stacking energy: -136.711 Base-Backbone interact. energy: 2.476 local terms energy: -149.647345 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -361.979751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.979751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288218 (E_RNA) where: Base-Base interactions energy: -232.075 where: short stacking energy: -108.124 Base-Backbone interact. energy: 0.418 local terms energy: -130.631904 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -25.041 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -315.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.251131 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -90.210 Base-Backbone interact. energy: -0.329 local terms energy: -120.761787 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -12.787 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -570.610850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717298 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.532 local terms energy: -181.414607 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.303 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: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -568.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.253963 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.321 local terms energy: -168.764279 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.175 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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -542.926018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.926018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.926018 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.085 local terms energy: -170.933916 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -472.477591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.715790 (E_RNA) where: Base-Base interactions energy: -306.785 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.269 local terms energy: -165.662286 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.016 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -477.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827943 (E_RNA) where: Base-Base interactions energy: -334.313 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.854 local terms energy: -142.660802 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -35.398 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -437.887104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.887104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.978575 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -130.074 Base-Backbone interact. energy: -0.267 local terms energy: -159.837058 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -36.482 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: 296 Temperature: 1.200000 Total energy: -445.839323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.863227 (E_RNA) where: Base-Base interactions energy: -316.655 where: short stacking energy: -134.958 Base-Backbone interact. energy: 2.745 local terms energy: -131.953345 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -28.579 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -420.389130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.389130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438027 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -128.808 Base-Backbone interact. energy: 0.037 local terms energy: -145.616636 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.488 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: 296 Temperature: 1.300000 Total energy: -327.259030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.259030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.411066 (E_RNA) where: Base-Base interactions energy: -205.698 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.665 local terms energy: -121.049015 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -13.889 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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -349.508451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.508451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006800 (E_RNA) where: Base-Base interactions energy: -230.967 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.335 local terms energy: -118.705061 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -18.659 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -573.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806917 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.322 local terms energy: -183.255549 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -577.382862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383422 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -177.522 Base-Backbone interact. energy: 1.782 local terms energy: -181.587411 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -53.218 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: 297 Temperature: 1.000000 Total energy: -535.828736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.828736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.974943 (E_RNA) where: Base-Base interactions energy: -362.419 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.335 local terms energy: -173.220382 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.369 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -501.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.888181 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -148.534 Base-Backbone interact. energy: -1.116 local terms energy: -167.545673 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -45.565 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -467.792929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.792929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.818192 (E_RNA) where: Base-Base interactions energy: -308.844 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.198 local terms energy: -158.775970 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -42.142 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -478.394162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.394162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.429732 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -157.588 Base-Backbone interact. energy: -1.191 local terms energy: -159.505595 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.990 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: 297 Temperature: 1.200000 Total energy: -391.256286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515814 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.671 local terms energy: -141.996730 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -29.467 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -419.113604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.113604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.230082 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.691 local terms energy: -139.753307 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -33.347 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -298.611025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.742544 (E_RNA) where: Base-Base interactions energy: -179.797 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.224 local terms energy: -118.721046 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -19.406 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -327.977601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.977601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017825 (E_RNA) where: Base-Base interactions energy: -220.413 where: short stacking energy: -89.836 Base-Backbone interact. energy: 1.481 local terms energy: -109.085860 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -10.926 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -584.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378536 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -184.571 Base-Backbone interact. energy: -1.587 local terms energy: -174.735839 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -569.061431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061431 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.185 local terms energy: -188.961339 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -514.591324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.591324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591324 (E_RNA) where: Base-Base interactions energy: -347.882 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.201 local terms energy: -166.508241 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -529.119313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167927 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.492 local terms energy: -168.074039 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.607 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -492.378920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.549442 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -148.241 Base-Backbone interact. energy: 0.327 local terms energy: -155.027096 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -36.805 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -457.976797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.976797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192228 (E_RNA) where: Base-Base interactions energy: -298.130 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.012 local terms energy: -160.050543 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -37.460 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -377.725605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.888722 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.058 local terms energy: -130.496998 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -27.013 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: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -385.193672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.193672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.274390 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.627 local terms energy: -140.914327 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -26.379 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -391.052961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.052961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.190103 (E_RNA) where: Base-Base interactions energy: -252.248 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.409 local terms energy: -138.533763 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -23.404 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -305.469631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.469631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.500314 (E_RNA) where: Base-Base interactions energy: -200.005 where: short stacking energy: -98.043 Base-Backbone interact. energy: 0.103 local terms energy: -105.597941 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -17.138 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -560.964086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072410 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -170.607 Base-Backbone interact. energy: 0.696 local terms energy: -186.724442 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -46.713 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: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -556.061415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.061415 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.206 local terms energy: -184.256144 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -521.959265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015079 (E_RNA) where: Base-Base interactions energy: -355.026 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.058 local terms energy: -166.931127 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -47.824 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -526.031893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.031893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.053177 (E_RNA) where: Base-Base interactions energy: -347.082 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.070 local terms energy: -178.901285 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -46.260 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -472.973999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.973999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043319 (E_RNA) where: Base-Base interactions energy: -312.958 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.331 local terms energy: -159.754184 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -39.483 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -451.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.341475 (E_RNA) where: Base-Base interactions energy: -292.387 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.045 local terms energy: -158.909407 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -398.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.667972 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.711 local terms energy: -141.636189 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.081 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -380.022106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434075 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.454 local terms energy: -135.210623 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -28.566 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -347.334288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.334288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.440802 (E_RNA) where: Base-Base interactions energy: -224.276 where: short stacking energy: -104.456 Base-Backbone interact. energy: 1.736 local terms energy: -124.901251 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.939 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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -295.750580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.750580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.901078 (E_RNA) where: Base-Base interactions energy: -184.393 where: short stacking energy: -78.045 Base-Backbone interact. energy: -2.773 local terms energy: -108.734862 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -13.112 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -579.092301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169052 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.290 local terms energy: -182.683464 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -52.072 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -550.095429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176554 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.544 local terms energy: -176.456830 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.810 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -544.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381886 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.918 local terms energy: -171.055767 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.916 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -515.797029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.797029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.813753 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.842 local terms energy: -159.406509 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -42.275 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -474.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864496 (E_RNA) where: Base-Base interactions energy: -317.196 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.414 local terms energy: -157.254474 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -36.144 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -464.799830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799830 (E_RNA) where: Base-Base interactions energy: -302.995 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.737 local terms energy: -161.067932 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -373.259696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.259696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.351853 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.284 local terms energy: -147.653609 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -29.014 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -331.934990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.271045 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.238 local terms energy: -125.332841 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -21.445 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -326.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370407 (E_RNA) where: Base-Base interactions energy: -198.579 where: short stacking energy: -102.090 Base-Backbone interact. energy: 0.764 local terms energy: -129.555612 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -18.748 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: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -296.761072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.761072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.038297 (E_RNA) where: Base-Base interactions energy: -187.293 where: short stacking energy: -85.833 Base-Backbone interact. energy: 0.596 local terms energy: -110.340671 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -11.426 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -579.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368490 (E_RNA) where: Base-Base interactions energy: -403.941 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.605 local terms energy: -174.822618 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -550.109523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109523 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -167.637 Base-Backbone interact. energy: -1.408 local terms energy: -177.486401 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -544.150183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300104 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.118 local terms energy: -175.208566 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -52.008 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -531.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.564914 (E_RNA) where: Base-Base interactions energy: -361.148 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.253 local terms energy: -170.163195 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -45.264 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -449.248738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.248738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.394023 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.028 local terms energy: -146.027867 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -32.161 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: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -428.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.473143 (E_RNA) where: Base-Base interactions energy: -274.888 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.110 local terms energy: -153.475861 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -32.337 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -426.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590757 (E_RNA) where: Base-Base interactions energy: -278.974 where: short stacking energy: -137.901 Base-Backbone interact. energy: -1.162 local terms energy: -146.454877 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -36.133 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: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -335.509223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.509223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.177417 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -105.319 Base-Backbone interact. energy: -0.302 local terms energy: -130.217958 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.668 (S_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: 301 Temperature: 1.300000 Total energy: -348.034308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.034308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.034308 (E_RNA) where: Base-Base interactions energy: -216.875 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.100 local terms energy: -131.059320 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -297.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.095210 (E_RNA) where: Base-Base interactions energy: -183.389 where: short stacking energy: -77.828 Base-Backbone interact. energy: -1.228 local terms energy: -113.478235 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -9.643 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -561.244954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284180 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.204 local terms energy: -172.802020 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.934 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: 302 Temperature: 0.950000 Total energy: -554.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160995 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.113 local terms energy: -180.210484 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -47.092 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -541.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743348 (E_RNA) where: Base-Base interactions energy: -373.625 where: short stacking energy: -170.207 Base-Backbone interact. energy: 0.038 local terms energy: -168.155769 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -45.819 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -522.556394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.556394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701544 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.868 local terms energy: -168.767567 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -43.568 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -474.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.495747 (E_RNA) where: Base-Base interactions energy: -323.456 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.143 local terms energy: -150.896677 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.493 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: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -450.458909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.471111 (E_RNA) where: Base-Base interactions energy: -294.988 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.387 local terms energy: -155.096665 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -37.641 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: 302 Temperature: 1.200000 Total energy: -418.924797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.924797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.961156 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -131.969 Base-Backbone interact. energy: -0.474 local terms energy: -150.263019 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -35.767 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -323.330126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.330126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511946 (E_RNA) where: Base-Base interactions energy: -195.899 where: short stacking energy: -92.593 Base-Backbone interact. energy: 0.513 local terms energy: -128.126093 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -22.014 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -357.995222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.380093 (E_RNA) where: Base-Base interactions energy: -234.962 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.387 local terms energy: -123.030572 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -29.566 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -298.614483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.930544 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.346 local terms energy: -109.180800 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -11.329 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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -561.951558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101332 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.487 local terms energy: -187.836850 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.052 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -557.869517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096619 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.539 local terms energy: -179.582172 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -54.646 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -533.732633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750417 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -171.083 Base-Backbone interact. energy: 0.097 local terms energy: -178.937972 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -55.138 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: 303 Temperature: 1.050000 Total energy: -498.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729366 (E_RNA) where: Base-Base interactions energy: -323.946 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.155 local terms energy: -174.628287 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -515.004396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.004396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.087104 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.175 local terms energy: -166.205810 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -41.724 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: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -399.280972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.280972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.415945 (E_RNA) where: Base-Base interactions energy: -247.241 where: short stacking energy: -122.072 Base-Backbone interact. energy: -1.183 local terms energy: -150.992126 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.184 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -450.373760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.373760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.489182 (E_RNA) where: Base-Base interactions energy: -320.598 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.029 local terms energy: -129.862989 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -41.125 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -366.528149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.528149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654677 (E_RNA) where: Base-Base interactions energy: -241.513 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.312 local terms energy: -124.830285 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -27.914 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -307.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.631331 (E_RNA) where: Base-Base interactions energy: -178.746 where: short stacking energy: -80.841 Base-Backbone interact. energy: -0.540 local terms energy: -128.345368 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -12.569 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -310.657303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.657303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.754470 (E_RNA) where: Base-Base interactions energy: -209.373 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.252 local terms energy: -101.128970 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.169 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: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -586.425252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.425252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591125 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -187.676 Base-Backbone interact. energy: 0.490 local terms energy: -179.572655 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -53.692 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -536.392254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.392254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415750 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.195 local terms energy: -181.319474 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.435 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -542.789325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077292 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.574 local terms energy: -182.884575 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -53.707 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -527.321545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370236 (E_RNA) where: Base-Base interactions energy: -356.554 where: short stacking energy: -178.988 Base-Backbone interact. energy: -0.123 local terms energy: -170.692356 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.015 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: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -530.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146527 (E_RNA) where: Base-Base interactions energy: -356.716 where: short stacking energy: -156.163 Base-Backbone interact. energy: -1.006 local terms energy: -172.424464 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -51.218 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: 304 Temperature: 1.150000 Total energy: -459.254734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254734 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.225 local terms energy: -155.809221 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -432.402545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.553904 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -130.812 Base-Backbone interact. energy: -0.769 local terms energy: -153.242229 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -37.078 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -362.410634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.410634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.565413 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -96.484 Base-Backbone interact. energy: 0.729 local terms energy: -136.340119 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -26.498 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -322.087683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.087683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264984 (E_RNA) where: Base-Base interactions energy: -185.471 where: short stacking energy: -89.769 Base-Backbone interact. energy: -0.567 local terms energy: -136.227277 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -22.226 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: 304 Temperature: 1.350000 Total energy: -322.790869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.790869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.947348 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.479 local terms energy: -123.527093 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -18.329 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: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -588.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322864 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.506 local terms energy: -187.022544 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -56.114 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: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -543.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633157 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -150.171 Base-Backbone interact. energy: -1.428 local terms energy: -182.655619 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -47.434 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -528.655706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819384 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.376 local terms energy: -164.148721 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.782 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -494.335411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.626526 (E_RNA) where: Base-Base interactions energy: -329.199 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.129 local terms energy: -165.299138 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.576 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -500.209412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.408016 (E_RNA) where: Base-Base interactions energy: -338.256 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.835 local terms energy: -161.316491 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.987 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -468.596726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.596726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.598303 (E_RNA) where: Base-Base interactions energy: -319.287 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.535 local terms energy: -148.776897 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.703 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -439.792062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.792062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.965600 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.541 local terms energy: -151.980421 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -35.794 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -401.506735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589933 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.093 local terms energy: -138.414801 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -30.110 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -328.802730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.802730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.809537 (E_RNA) where: Base-Base interactions energy: -204.701 where: short stacking energy: -101.363 Base-Backbone interact. energy: -1.566 local terms energy: -122.543030 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -28.580 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: 305 Temperature: 1.350000 Total energy: -340.058636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.074514 (E_RNA) where: Base-Base interactions energy: -221.276 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.489 local terms energy: -118.308783 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -16.789 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -576.497744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497744 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -172.714 Base-Backbone interact. energy: -1.731 local terms energy: -194.111469 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -546.085449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.140164 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.478 local terms energy: -170.153801 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.697 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -535.776966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836154 (E_RNA) where: Base-Base interactions energy: -353.628 where: short stacking energy: -181.159 Base-Backbone interact. energy: -0.656 local terms energy: -181.552312 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -52.591 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -507.225263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.225263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303696 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -160.310 Base-Backbone interact. energy: 0.148 local terms energy: -158.276505 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.444 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -519.603778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.729710 (E_RNA) where: Base-Base interactions energy: -341.453 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.593 local terms energy: -177.683847 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.320 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -466.440413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.507181 (E_RNA) where: Base-Base interactions energy: -305.116 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.315 local terms energy: -161.076745 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -42.229 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -440.741286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.741286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747361 (E_RNA) where: Base-Base interactions energy: -294.258 where: short stacking energy: -131.142 Base-Backbone interact. energy: -1.190 local terms energy: -145.298792 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -30.147 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -419.521476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.521476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.564747 (E_RNA) where: Base-Base interactions energy: -281.491 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.528 local terms energy: -137.545738 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.475 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -364.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.921612 (E_RNA) where: Base-Base interactions energy: -226.252 where: short stacking energy: -114.681 Base-Backbone interact. energy: 0.547 local terms energy: -139.215872 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -28.088 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -312.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.060471 (E_RNA) where: Base-Base interactions energy: -195.617 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.225 local terms energy: -116.217835 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -19.836 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -570.808076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839195 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.568 local terms energy: -177.695375 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.483 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -562.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328586 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -179.623 Base-Backbone interact. energy: -0.739 local terms energy: -175.913108 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.869 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -528.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251232 (E_RNA) where: Base-Base interactions energy: -348.005 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.098 local terms energy: -180.148793 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -50.094 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: 307 Temperature: 1.050000 Total energy: -525.519079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.519079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529966 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.059 local terms energy: -179.969963 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.216 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -507.650675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.650675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.650675 (E_RNA) where: Base-Base interactions energy: -346.372 where: short stacking energy: -160.957 Base-Backbone interact. energy: -1.631 local terms energy: -159.647466 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -445.205548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.205548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.768098 (E_RNA) where: Base-Base interactions energy: -288.242 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.368 local terms energy: -157.894615 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.563 (S_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: 307 Temperature: 1.200000 Total energy: -475.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.973417 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -160.649 Base-Backbone interact. energy: 1.426 local terms energy: -156.852975 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -44.894 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -358.941760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.975356 (E_RNA) where: Base-Base interactions energy: -225.491 where: short stacking energy: -116.834 Base-Backbone interact. energy: -1.064 local terms energy: -132.420392 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -29.149 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -382.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.869409 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -128.012 Base-Backbone interact. energy: -1.113 local terms energy: -137.608924 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -34.627 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -297.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.088017 (E_RNA) where: Base-Base interactions energy: -179.590 where: short stacking energy: -88.717 Base-Backbone interact. energy: 1.453 local terms energy: -118.950848 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -17.286 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -594.542605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680502 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.194 local terms energy: -190.497247 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -53.884 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -563.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908630 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -171.026 Base-Backbone interact. energy: -1.175 local terms energy: -184.994804 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.978 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -529.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531822 (E_RNA) where: Base-Base interactions energy: -343.233 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.050 local terms energy: -186.249038 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.384 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -517.023997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.074605 (E_RNA) where: Base-Base interactions energy: -346.554 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.251 local terms energy: -170.270036 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.957 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: 308 Temperature: 1.100000 Total energy: -520.652658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.652658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685451 (E_RNA) where: Base-Base interactions energy: -347.407 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.196 local terms energy: -173.082543 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.534 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -473.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.009141 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.214 local terms energy: -147.446353 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -40.806 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -477.808744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.838201 (E_RNA) where: Base-Base interactions energy: -319.176 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.395 local terms energy: -158.266971 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -40.055 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -382.306849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.306849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.721034 (E_RNA) where: Base-Base interactions energy: -257.827 where: short stacking energy: -113.447 Base-Backbone interact. energy: -1.196 local terms energy: -123.698799 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -21.513 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -362.269924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.269924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.363288 (E_RNA) where: Base-Base interactions energy: -225.669 where: short stacking energy: -96.472 Base-Backbone interact. energy: 0.301 local terms energy: -136.995170 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -27.294 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: 308 Temperature: 1.350000 Total energy: -323.285465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.716188 (E_RNA) where: Base-Base interactions energy: -207.321 where: short stacking energy: -99.367 Base-Backbone interact. energy: -0.142 local terms energy: -116.253357 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -19.055 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -587.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.525355 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.359 local terms energy: -184.925821 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.041 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -573.315446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343260 (E_RNA) where: Base-Base interactions energy: -384.530 where: short stacking energy: -168.565 Base-Backbone interact. energy: -1.258 local terms energy: -187.555182 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -52.550 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: 309 Temperature: 1.000000 Total energy: -525.192758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.229822 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.229 local terms energy: -171.698884 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -45.986 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: 309 Temperature: 1.050000 Total energy: -521.929314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.929314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961875 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -175.768 Base-Backbone interact. energy: -0.058 local terms energy: -166.656342 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -53.149 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -499.626840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.670362 (E_RNA) where: Base-Base interactions energy: -344.720 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.482 local terms energy: -154.468392 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.015 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -480.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.610681 (E_RNA) where: Base-Base interactions energy: -331.787 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.142 local terms energy: -148.681980 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -37.465 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -435.222415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.222415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240373 (E_RNA) where: Base-Base interactions energy: -287.797 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.986 local terms energy: -146.457684 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -41.585 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: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -382.575621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.596135 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.796 local terms energy: -137.589630 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -27.730 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -377.544579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.153325 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.488 local terms energy: -136.617984 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -24.972 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -297.305353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.305353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.461013 (E_RNA) where: Base-Base interactions energy: -177.204 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.162 local terms energy: -120.094721 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -16.504 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -560.435503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651362 (E_RNA) where: Base-Base interactions energy: -380.089 where: short stacking energy: -160.491 Base-Backbone interact. energy: 1.183 local terms energy: -181.745517 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -52.118 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -574.525569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.721758 (E_RNA) where: Base-Base interactions energy: -387.908 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.230 local terms energy: -186.583321 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.464 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -523.146108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.146108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210275 (E_RNA) where: Base-Base interactions energy: -336.351 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.028 local terms energy: -186.831043 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -49.659 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: 310 Temperature: 1.050000 Total energy: -529.572387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584509 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -173.869 Base-Backbone interact. energy: -1.025 local terms energy: -175.170004 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.111 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -488.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373627 (E_RNA) where: Base-Base interactions energy: -324.893 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.120 local terms energy: -163.360516 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -41.286 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -475.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647939 (E_RNA) where: Base-Base interactions energy: -324.057 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.350 local terms energy: -151.241049 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -31.144 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -434.266533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.290911 (E_RNA) where: Base-Base interactions energy: -278.856 where: short stacking energy: -130.158 Base-Backbone interact. energy: 1.177 local terms energy: -156.612139 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.321 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: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -402.850537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.850537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.850537 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -120.107 Base-Backbone interact. energy: 1.033 local terms energy: -141.813260 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -316.316623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.595066 (E_RNA) where: Base-Base interactions energy: -195.500 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.257 local terms energy: -120.838854 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -10.788 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -304.569510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.569510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.569510 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -91.926 Base-Backbone interact. energy: 0.605 local terms energy: -105.503172 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -557.352378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410386 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.060 local terms energy: -184.298060 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.924 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -534.416235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.416235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479974 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.177 local terms energy: -174.252810 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -48.511 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -567.937346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095563 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -172.875 Base-Backbone interact. energy: -1.192 local terms energy: -183.202933 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -53.448 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -513.648932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684849 (E_RNA) where: Base-Base interactions energy: -346.585 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.399 local terms energy: -166.701328 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -46.260 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -520.439281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694647 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -162.158 Base-Backbone interact. energy: 1.200 local terms energy: -161.004851 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.128 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -473.693418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.693418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709130 (E_RNA) where: Base-Base interactions energy: -306.373 where: short stacking energy: -142.800 Base-Backbone interact. energy: 0.663 local terms energy: -167.998834 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -42.571 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -413.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.450804 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -128.598 Base-Backbone interact. energy: -1.809 local terms energy: -136.886532 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -27.907 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: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -398.002657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092044 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.282 local terms energy: -144.301861 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -33.316 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: 311 Temperature: 1.300000 Total energy: -301.454639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.578480 (E_RNA) where: Base-Base interactions energy: -180.533 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.427 local terms energy: -120.617670 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -9.555 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: 311 Temperature: 1.350000 Total energy: -298.695184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.468798 (E_RNA) where: Base-Base interactions energy: -185.243 where: short stacking energy: -97.441 Base-Backbone interact. energy: 0.633 local terms energy: -114.857905 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -16.750 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -547.727335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.940445 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -183.857 Base-Backbone interact. energy: -0.044 local terms energy: -191.611557 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -57.925 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -564.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530739 (E_RNA) where: Base-Base interactions energy: -380.997 where: short stacking energy: -162.968 Base-Backbone interact. energy: 4.092 local terms energy: -187.625647 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -52.612 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: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -535.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161066 (E_RNA) where: Base-Base interactions energy: -361.204 where: short stacking energy: -168.113 Base-Backbone interact. energy: 0.087 local terms energy: -174.043599 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -52.358 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -529.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812676 (E_RNA) where: Base-Base interactions energy: -362.873 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.239 local terms energy: -166.700008 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.535 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -528.903898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092599 (E_RNA) where: Base-Base interactions energy: -355.452 where: short stacking energy: -163.985 Base-Backbone interact. energy: 0.729 local terms energy: -174.369727 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -48.823 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -482.376324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410124 (E_RNA) where: Base-Base interactions energy: -322.317 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.316 local terms energy: -159.777940 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.458 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -373.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076499 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -114.821 Base-Backbone interact. energy: -0.539 local terms energy: -130.796688 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -25.224 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -364.298370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511212 (E_RNA) where: Base-Base interactions energy: -249.986 where: short stacking energy: -116.325 Base-Backbone interact. energy: 0.030 local terms energy: -114.554433 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -18.480 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -328.629284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.629284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663048 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.555 local terms energy: -128.820257 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -10.955 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: 312 Temperature: 1.350000 Total energy: -286.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519408 (E_RNA) where: Base-Base interactions energy: -168.815 where: short stacking energy: -77.346 Base-Backbone interact. energy: 0.917 local terms energy: -119.621711 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -7.124 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: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -559.220175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.235153 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -181.795 Base-Backbone interact. energy: -0.377 local terms energy: -196.289192 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -53.703 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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -548.319985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429235 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -172.658 Base-Backbone interact. energy: -1.606 local terms energy: -183.383174 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -51.260 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: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -549.029582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.029582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254447 (E_RNA) where: Base-Base interactions energy: -375.771 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.394 local terms energy: -173.089637 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.132 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -519.920690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.920690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973665 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.896 local terms energy: -176.526504 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -51.486 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -530.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729756 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.787 local terms energy: -175.008975 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.735 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -448.002657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.002657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.106412 (E_RNA) where: Base-Base interactions energy: -301.618 where: short stacking energy: -130.364 Base-Backbone interact. energy: -1.014 local terms energy: -145.474649 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -31.343 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -373.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.278473 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -109.365 Base-Backbone interact. energy: -2.026 local terms energy: -139.003724 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -17.394 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -355.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.229431 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.587 local terms energy: -135.952294 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -20.906 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -350.626844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.626844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692522 (E_RNA) where: Base-Base interactions energy: -222.185 where: short stacking energy: -103.297 Base-Backbone interact. energy: -1.062 local terms energy: -127.445789 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -19.453 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -305.891700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.891700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.001504 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -83.898 Base-Backbone interact. energy: -0.609 local terms energy: -122.208174 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -19.379 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -569.645290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665077 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -176.621 Base-Backbone interact. energy: -0.472 local terms energy: -187.081305 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -52.785 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -552.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504192 (E_RNA) where: Base-Base interactions energy: -365.203 where: short stacking energy: -189.514 Base-Backbone interact. energy: 1.457 local terms energy: -188.757223 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -57.273 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -535.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611034 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.060 local terms energy: -171.675207 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -47.900 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -542.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197592 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -182.108 Base-Backbone interact. energy: -1.033 local terms energy: -175.314303 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.569 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -512.640073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.640073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657950 (E_RNA) where: Base-Base interactions energy: -356.971 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.816 local terms energy: -154.871210 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.516 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: 314 Temperature: 1.150000 Total energy: -447.745057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.745057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.858805 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -140.485 Base-Backbone interact. energy: -2.412 local terms energy: -159.097978 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -37.736 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -416.441063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.441063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.482067 (E_RNA) where: Base-Base interactions energy: -271.845 where: short stacking energy: -133.093 Base-Backbone interact. energy: 1.261 local terms energy: -145.897985 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -26.912 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -381.762469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.762469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.820376 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.302 local terms energy: -131.364881 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -24.018 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -344.196378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.335160 (E_RNA) where: Base-Base interactions energy: -213.567 where: short stacking energy: -106.362 Base-Backbone interact. energy: 0.936 local terms energy: -131.703776 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -23.418 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -301.704853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.704853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.875969 (E_RNA) where: Base-Base interactions energy: -206.102 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.758 local terms energy: -95.015676 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -12.911 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -563.832042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076141 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -173.665 Base-Backbone interact. energy: -1.031 local terms energy: -177.139276 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.043 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -556.211500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609122 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -178.441 Base-Backbone interact. energy: 0.276 local terms energy: -189.609644 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.224 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -531.737675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.792959 (E_RNA) where: Base-Base interactions energy: -344.881 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.295 local terms energy: -186.616958 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -54.581 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: 315 Temperature: 1.050000 Total energy: -517.074017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135821 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.172 local terms energy: -180.172820 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.006 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -498.427251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429175 (E_RNA) where: Base-Base interactions energy: -349.814 where: short stacking energy: -156.816 Base-Backbone interact. energy: 0.412 local terms energy: -149.027807 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -41.894 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -424.090975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.090975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.090975 (E_RNA) where: Base-Base interactions energy: -289.388 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.221 local terms energy: -134.482110 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -426.513346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.539585 (E_RNA) where: Base-Base interactions energy: -283.982 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.616 local terms energy: -141.941933 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.257 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -358.828106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.828106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.932276 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -108.948 Base-Backbone interact. energy: -1.149 local terms energy: -130.748221 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -16.369 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: 315 Temperature: 1.300000 Total energy: -299.513298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.513298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627512 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.939 local terms energy: -109.346966 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -5.957 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -312.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.691490 (E_RNA) where: Base-Base interactions energy: -200.166 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.953 local terms energy: -111.573424 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.972 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: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -567.330610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437813 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.440 local terms energy: -186.942834 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.819 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -546.298566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672082 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -169.493 Base-Backbone interact. energy: 1.198 local terms energy: -175.219462 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -47.366 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -524.479386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544181 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -177.245 Base-Backbone interact. energy: -0.121 local terms energy: -167.655805 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.482 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -522.066440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108455 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -169.934 Base-Backbone interact. energy: 0.997 local terms energy: -172.636869 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.188 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -503.107512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136317 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.442 local terms energy: -169.739345 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -45.834 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -401.396364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.396364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.792626 (E_RNA) where: Base-Base interactions energy: -252.322 where: short stacking energy: -129.452 Base-Backbone interact. energy: -0.110 local terms energy: -149.361178 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.480 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -449.562576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.562576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.562576 (E_RNA) where: Base-Base interactions energy: -296.953 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.012 local terms energy: -152.597850 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -345.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243439 (E_RNA) where: Base-Base interactions energy: -208.550 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.352 local terms energy: -137.341327 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -23.710 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -310.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.046265 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -93.566 Base-Backbone interact. energy: -1.415 local terms energy: -117.788757 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -22.394 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -307.367535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.367535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.569428 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -86.877 Base-Backbone interact. energy: -1.333 local terms energy: -100.685564 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -8.488 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: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -563.766877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881068 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -170.944 Base-Backbone interact. energy: 0.545 local terms energy: -196.315897 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -54.434 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: 317 Temperature: 0.950000 Total energy: -537.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931832 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.096 local terms energy: -175.868628 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -556.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.236708 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.736 local terms energy: -174.231599 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.772 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -507.711259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837321 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.210 local terms energy: -167.471294 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.811 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -485.731907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.883722 (E_RNA) where: Base-Base interactions energy: -325.196 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.133 local terms energy: -160.554443 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -43.267 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -469.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.477907 (E_RNA) where: Base-Base interactions energy: -306.878 where: short stacking energy: -152.301 Base-Backbone interact. energy: -1.230 local terms energy: -161.369883 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.340 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -406.158234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.158234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.400566 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.159 local terms energy: -141.467301 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -30.775 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -358.677888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.677888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.714428 (E_RNA) where: Base-Base interactions energy: -233.824 where: short stacking energy: -108.808 Base-Backbone interact. energy: 0.299 local terms energy: -125.189711 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -25.109 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -317.498182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.498182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656673 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -100.390 Base-Backbone interact. energy: 1.942 local terms energy: -125.709406 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -19.577 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: 317 Temperature: 1.350000 Total energy: -333.248348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.248348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322205 (E_RNA) where: Base-Base interactions energy: -210.559 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.676 local terms energy: -122.087802 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -18.729 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: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -552.341703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341703 (E_RNA) where: Base-Base interactions energy: -365.066 where: short stacking energy: -184.559 Base-Backbone interact. energy: 0.054 local terms energy: -187.329091 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -53.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -550.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709370 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.414 local terms energy: -169.119319 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -548.512102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.512102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537580 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -162.762 Base-Backbone interact. energy: 0.421 local terms energy: -177.433784 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.957 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: 318 Temperature: 1.050000 Total energy: -528.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448150 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -156.075 Base-Backbone interact. energy: -2.037 local terms energy: -177.433357 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.272 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -511.375034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437005 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.454 local terms energy: -166.579975 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.731 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -441.927659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935528 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -140.718 Base-Backbone interact. energy: 1.480 local terms energy: -144.114832 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -36.591 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -382.539474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554668 (E_RNA) where: Base-Base interactions energy: -243.004 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.359 local terms energy: -139.191677 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -28.015 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -340.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.681915 (E_RNA) where: Base-Base interactions energy: -214.243 where: short stacking energy: -109.429 Base-Backbone interact. energy: 2.311 local terms energy: -128.749865 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -17.716 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -357.933032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173684 (E_RNA) where: Base-Base interactions energy: -221.971 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.772 local terms energy: -135.430292 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -19.080 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -352.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556100 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -103.268 Base-Backbone interact. energy: 0.920 local terms energy: -125.561042 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -20.569 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: 319 Temperature: 0.900000 Total energy: -549.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411784 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.482 local terms energy: -176.541985 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.922 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -574.290449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365775 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -185.891 Base-Backbone interact. energy: -1.871 local terms energy: -172.824278 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.073 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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -537.444046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444046 (E_RNA) where: Base-Base interactions energy: -354.001 where: short stacking energy: -162.890 Base-Backbone interact. energy: 1.960 local terms energy: -185.402960 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -509.563080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.563080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644386 (E_RNA) where: Base-Base interactions energy: -349.838 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.527 local terms energy: -159.279752 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -41.395 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -529.103261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113930 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.316 local terms energy: -171.797527 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -44.836 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -476.131693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.131693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.163960 (E_RNA) where: Base-Base interactions energy: -333.744 where: short stacking energy: -149.467 Base-Backbone interact. energy: 4.088 local terms energy: -146.507645 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -36.432 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -369.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.470556 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -112.454 Base-Backbone interact. energy: -0.338 local terms energy: -140.862060 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -21.572 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -348.337009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.426171 (E_RNA) where: Base-Base interactions energy: -223.167 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.315 local terms energy: -124.943628 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -22.685 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: 319 Temperature: 1.300000 Total energy: -364.414888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.414888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491011 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.382 local terms energy: -132.194770 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -24.991 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -370.724882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.724882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739093 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -109.686 Base-Backbone interact. energy: 0.767 local terms energy: -120.093390 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -20.726 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -574.575789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594669 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.744 local terms energy: -181.867741 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -55.833 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -528.640141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.640141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726966 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.818 local terms energy: -158.589944 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -37.302 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -554.281991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281991 (E_RNA) where: Base-Base interactions energy: -385.481 where: short stacking energy: -177.321 Base-Backbone interact. energy: 0.820 local terms energy: -169.620381 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -500.902743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232487 (E_RNA) where: Base-Base interactions energy: -322.679 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.407 local terms energy: -178.147075 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -45.591 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -522.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574246 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -165.670 Base-Backbone interact. energy: 0.775 local terms energy: -167.915982 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.576 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -436.635524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.635524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.776266 (E_RNA) where: Base-Base interactions energy: -292.726 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.517 local terms energy: -144.566801 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -35.052 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: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -386.541574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.541574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541574 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.705 local terms energy: -142.332393 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -349.973158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.973158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.017778 (E_RNA) where: Base-Base interactions energy: -216.512 where: short stacking energy: -94.459 Base-Backbone interact. energy: -0.737 local terms energy: -132.768533 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -16.632 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: 320 Temperature: 1.300000 Total energy: -364.154035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339655 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.383 local terms energy: -122.388123 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -25.401 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -344.748772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.782438 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -100.498 Base-Backbone interact. energy: -1.846 local terms energy: -132.974750 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -26.298 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -562.174452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187949 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.894 local terms energy: -174.853477 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -51.165 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -531.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851863 (E_RNA) where: Base-Base interactions energy: -362.617 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.550 local terms energy: -168.684276 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -44.133 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -544.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.970686 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.167 local terms energy: -171.735146 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.742 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -488.398371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513477 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -140.534 Base-Backbone interact. energy: -0.142 local terms energy: -163.165906 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -40.046 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -489.858287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085848 (E_RNA) where: Base-Base interactions energy: -322.686 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.393 local terms energy: -167.006465 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -45.503 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -434.530760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.565009 (E_RNA) where: Base-Base interactions energy: -283.233 where: short stacking energy: -123.228 Base-Backbone interact. energy: 1.163 local terms energy: -152.495185 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -36.622 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -386.407783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575256 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.474 local terms energy: -130.935856 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -29.638 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -369.078419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.078419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.242764 (E_RNA) where: Base-Base interactions energy: -236.659 where: short stacking energy: -122.354 Base-Backbone interact. energy: -0.357 local terms energy: -132.227008 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -29.179 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: 321 Temperature: 1.300000 Total energy: -343.940006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.940006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.047770 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.232 local terms energy: -129.486245 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -20.553 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: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -334.961496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.961496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.961496 (E_RNA) where: Base-Base interactions energy: -219.354 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.594 local terms energy: -115.013517 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -568.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872258 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -174.594 Base-Backbone interact. energy: 0.174 local terms energy: -174.399669 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.314 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -542.969565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041597 (E_RNA) where: Base-Base interactions energy: -375.828 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.519 local terms energy: -166.694973 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -44.489 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -522.083185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.083185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148106 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.618 local terms energy: -166.410437 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.341 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: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -459.347989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.347989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401706 (E_RNA) where: Base-Base interactions energy: -295.697 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.578 local terms energy: -163.127125 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -38.192 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: 322 Temperature: 1.100000 Total energy: -495.348866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.429043 (E_RNA) where: Base-Base interactions energy: -328.220 where: short stacking energy: -159.466 Base-Backbone interact. energy: -1.361 local terms energy: -165.847909 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.480 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: 322 Temperature: 1.150000 Total energy: -425.533647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.533647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820210 (E_RNA) where: Base-Base interactions energy: -285.085 where: short stacking energy: -128.624 Base-Backbone interact. energy: 0.880 local terms energy: -141.614798 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -25.269 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -387.128906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.128906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564684 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -122.016 Base-Backbone interact. energy: 0.804 local terms energy: -133.950177 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -28.291 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -387.179625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.179625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.289192 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -128.582 Base-Backbone interact. energy: -0.194 local terms energy: -130.135213 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -24.489 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -363.577523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669771 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.274 local terms energy: -121.005873 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -28.053 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -338.457750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.457750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.523786 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.413 local terms energy: -112.154057 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -16.583 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -567.006958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070408 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.692 local terms energy: -182.705579 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -51.245 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -520.452048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.452048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484394 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.082 local terms energy: -174.446449 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -43.424 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -525.970276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.019209 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -153.448 Base-Backbone interact. energy: 1.521 local terms energy: -174.017394 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.461 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -505.693253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.693253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697599 (E_RNA) where: Base-Base interactions energy: -345.053 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.611 local terms energy: -160.033533 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -40.719 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -485.892733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899690 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -143.944 Base-Backbone interact. energy: -0.786 local terms energy: -159.909039 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -37.720 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -438.667027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.752428 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -137.035 Base-Backbone interact. energy: 1.790 local terms energy: -145.419065 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -29.176 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -384.799051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916709 (E_RNA) where: Base-Base interactions energy: -238.887 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.344 local terms energy: -145.684809 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -21.039 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: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -394.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.855049 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -124.430 Base-Backbone interact. energy: 0.041 local terms energy: -135.945380 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -29.006 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -372.175646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.545661 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.151 local terms energy: -141.947992 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -24.663 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -351.340143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.340143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.541331 (E_RNA) where: Base-Base interactions energy: -234.096 where: short stacking energy: -101.539 Base-Backbone interact. energy: 4.591 local terms energy: -122.036644 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -15.515 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -580.447203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447203 (E_RNA) where: Base-Base interactions energy: -389.952 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.195 local terms energy: -190.300237 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -516.295908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.295908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435026 (E_RNA) where: Base-Base interactions energy: -348.685 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.504 local terms energy: -167.246354 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -45.464 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -526.871411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.871411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013441 (E_RNA) where: Base-Base interactions energy: -353.120 where: short stacking energy: -181.658 Base-Backbone interact. energy: -0.083 local terms energy: -173.811115 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.130 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -527.406436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.460663 (E_RNA) where: Base-Base interactions energy: -352.124 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.919 local terms energy: -174.417855 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -51.150 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: 324 Temperature: 1.100000 Total energy: -470.554457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.554457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598836 (E_RNA) where: Base-Base interactions energy: -312.097 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.291 local terms energy: -158.210729 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -37.629 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -444.041892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.139784 (E_RNA) where: Base-Base interactions energy: -296.044 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.353 local terms energy: -147.742665 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -37.727 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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -438.203131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.302968 (E_RNA) where: Base-Base interactions energy: -289.108 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.389 local terms energy: -148.805866 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -33.346 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -371.625568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.768686 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -121.416 Base-Backbone interact. energy: 0.580 local terms energy: -136.556286 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -23.917 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: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -365.005196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355434 (E_RNA) where: Base-Base interactions energy: -237.239 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.759 local terms energy: -127.356864 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -36.244 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -334.296778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.296778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.322934 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.872 local terms energy: -122.585056 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -21.619 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: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -563.261142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288920 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.347 local terms energy: -170.448442 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.310 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: 325 Temperature: 0.950000 Total energy: -527.760201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.760201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.861351 (E_RNA) where: Base-Base interactions energy: -347.406 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.296 local terms energy: -180.159064 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -44.973 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -501.821230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.821230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928816 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.213 local terms energy: -177.951923 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -40.685 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: 325 Temperature: 1.050000 Total energy: -514.385722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.385722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429294 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.225 local terms energy: -161.744831 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -48.048 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -505.127752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142567 (E_RNA) where: Base-Base interactions energy: -340.048 where: short stacking energy: -166.012 Base-Backbone interact. energy: -1.121 local terms energy: -163.974034 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -45.541 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: 325 Temperature: 1.150000 Total energy: -426.760743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.760743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.950605 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.175 local terms energy: -148.273671 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -34.765 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: 325 Temperature: 1.200000 Total energy: -407.501844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.501844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.832722 (E_RNA) where: Base-Base interactions energy: -270.485 where: short stacking energy: -120.857 Base-Backbone interact. energy: -1.330 local terms energy: -136.017643 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -27.404 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -374.499965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.499965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.501872 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -117.457 Base-Backbone interact. energy: -1.196 local terms energy: -124.404654 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -29.226 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -349.339373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.339373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.471736 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -101.802 Base-Backbone interact. energy: -0.182 local terms energy: -124.056589 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -26.334 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: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -318.303270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.303270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393117 (E_RNA) where: Base-Base interactions energy: -190.601 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.420 local terms energy: -127.371469 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -14.132 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -569.042478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042478 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -162.203 Base-Backbone interact. energy: -1.043 local terms energy: -183.839565 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -529.731955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.731955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.755321 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.434 local terms energy: -181.413215 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -52.140 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -539.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.897964 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.132 local terms energy: -172.991334 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -48.221 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: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -492.345616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.345616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.408255 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.743 local terms energy: -171.093679 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.136 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: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -509.109226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264633 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -152.422 Base-Backbone interact. energy: 0.678 local terms energy: -153.988020 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -39.998 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: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -448.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.602058 (E_RNA) where: Base-Base interactions energy: -294.074 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.313 local terms energy: -154.214572 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -35.449 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -368.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.632214 (E_RNA) where: Base-Base interactions energy: -236.052 where: short stacking energy: -100.544 Base-Backbone interact. energy: 0.853 local terms energy: -133.433451 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -21.655 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: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -383.155956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202111 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.963 local terms energy: -122.016973 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -18.417 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -359.386198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.476189 (E_RNA) where: Base-Base interactions energy: -239.128 where: short stacking energy: -97.812 Base-Backbone interact. energy: 4.764 local terms energy: -125.112740 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -19.312 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -308.940107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.940107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351827 (E_RNA) where: Base-Base interactions energy: -187.467 where: short stacking energy: -73.171 Base-Backbone interact. energy: -0.487 local terms energy: -121.397999 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -12.576 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -570.479878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700755 (E_RNA) where: Base-Base interactions energy: -395.391 where: short stacking energy: -180.602 Base-Backbone interact. energy: 1.290 local terms energy: -176.599214 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -53.284 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -521.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.703928 (E_RNA) where: Base-Base interactions energy: -342.283 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.005 local terms energy: -179.416011 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -48.562 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -535.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277442 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.558 local terms energy: -175.664579 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -52.772 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -488.921590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999142 (E_RNA) where: Base-Base interactions energy: -333.264 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.264 local terms energy: -155.471767 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -43.404 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: 327 Temperature: 1.100000 Total energy: -489.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054734 (E_RNA) where: Base-Base interactions energy: -327.772 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.467 local terms energy: -161.815218 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -40.586 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -450.839486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.839486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.921066 (E_RNA) where: Base-Base interactions energy: -298.617 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.350 local terms energy: -151.954166 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -36.435 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -381.880694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.887114 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -104.490 Base-Backbone interact. energy: -1.538 local terms energy: -130.052899 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -22.320 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: 327 Temperature: 1.250000 Total energy: -377.643494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.643494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810229 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.521 local terms energy: -138.553918 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -24.288 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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -375.788738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906266 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.981 local terms energy: -143.908349 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -28.775 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -303.839307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.839307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.004972 (E_RNA) where: Base-Base interactions energy: -197.178 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.954 local terms energy: -105.873451 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -22.330 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: 328 Temperature: 0.900000 Total energy: -550.449684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495472 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -180.565 Base-Backbone interact. energy: -0.384 local terms energy: -179.006774 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.361 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -515.465547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.465547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572321 (E_RNA) where: Base-Base interactions energy: -333.509 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.582 local terms energy: -182.645811 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -47.076 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -548.759291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898501 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.013 local terms energy: -177.443403 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -53.393 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -478.059378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.201858 (E_RNA) where: Base-Base interactions energy: -313.472 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.031 local terms energy: -164.698260 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.152 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -469.865994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865994 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.881 local terms energy: -168.264873 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -473.975803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.975803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.050518 (E_RNA) where: Base-Base interactions energy: -319.064 where: short stacking energy: -145.300 Base-Backbone interact. energy: 0.922 local terms energy: -155.908364 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.946 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: 328 Temperature: 1.200000 Total energy: -415.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.081876 (E_RNA) where: Base-Base interactions energy: -270.696 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.363 local terms energy: -144.023280 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -33.363 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -392.365904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.365904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473148 (E_RNA) where: Base-Base interactions energy: -257.600 where: short stacking energy: -111.897 Base-Backbone interact. energy: 0.760 local terms energy: -135.632832 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -19.761 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -343.917190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.917190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.971385 (E_RNA) where: Base-Base interactions energy: -227.443 where: short stacking energy: -99.404 Base-Backbone interact. energy: -0.533 local terms energy: -115.995430 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -19.584 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -358.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.771594 (E_RNA) where: Base-Base interactions energy: -211.501 where: short stacking energy: -105.151 Base-Backbone interact. energy: -0.071 local terms energy: -147.199943 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -27.117 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -570.160663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212327 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.346 local terms energy: -181.818930 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.155 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: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -514.914186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991416 (E_RNA) where: Base-Base interactions energy: -346.124 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.214 local terms energy: -168.653547 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -44.735 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: 329 Temperature: 1.000000 Total energy: -547.177528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392204 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.192 local terms energy: -177.495494 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -52.648 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -471.472348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509020 (E_RNA) where: Base-Base interactions energy: -308.077 where: short stacking energy: -148.883 Base-Backbone interact. energy: -1.564 local terms energy: -161.867255 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.801 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -442.187312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.187312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.538237 (E_RNA) where: Base-Base interactions energy: -307.259 where: short stacking energy: -145.696 Base-Backbone interact. energy: 0.237 local terms energy: -135.516237 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.704 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -465.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.666235 (E_RNA) where: Base-Base interactions energy: -316.385 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.277 local terms energy: -149.003528 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -36.817 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -410.624257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.624257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.749803 (E_RNA) where: Base-Base interactions energy: -283.654 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.418 local terms energy: -126.677703 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -27.980 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -382.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.182632 (E_RNA) where: Base-Base interactions energy: -234.395 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.130 local terms energy: -147.657251 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -34.451 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -344.863924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.863924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086593 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -103.753 Base-Backbone interact. energy: 0.599 local terms energy: -133.478095 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -31.940 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -312.918712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.918712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.055946 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -81.912 Base-Backbone interact. energy: 1.127 local terms energy: -111.664355 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -15.090 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: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -575.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147127 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.212 local terms energy: -171.053796 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.468 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -547.907201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.001951 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -187.353 Base-Backbone interact. energy: -0.685 local terms energy: -183.991264 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -56.393 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: 330 Temperature: 1.000000 Total energy: -547.299656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.299656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327399 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.233 local terms energy: -173.000132 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -54.716 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -458.282802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.282802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.345058 (E_RNA) where: Base-Base interactions energy: -302.881 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.349 local terms energy: -155.114984 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.001 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -417.147014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.215054 (E_RNA) where: Base-Base interactions energy: -273.473 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.439 local terms energy: -143.303051 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -29.945 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -447.335416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335416 (E_RNA) where: Base-Base interactions energy: -301.753 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.304 local terms energy: -145.277629 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -423.765718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.765718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.877399 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -145.547 Base-Backbone interact. energy: -0.180 local terms energy: -137.917556 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -36.240 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: 330 Temperature: 1.250000 Total energy: -362.418319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.418319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.942522 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.510 local terms energy: -130.503215 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.524 (S_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: 330 Temperature: 1.300000 Total energy: -336.298950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.578451 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -88.410 Base-Backbone interact. energy: 2.295 local terms energy: -126.832907 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -23.796 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -312.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.922415 (E_RNA) where: Base-Base interactions energy: -194.457 where: short stacking energy: -98.897 Base-Backbone interact. energy: 1.140 local terms energy: -119.605045 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -21.817 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: 331 Temperature: 0.900000 Total energy: -579.544794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568895 (E_RNA) where: Base-Base interactions energy: -400.835 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.286 local terms energy: -178.448452 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.829 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -541.743098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982052 (E_RNA) where: Base-Base interactions energy: -356.409 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.430 local terms energy: -185.144014 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -54.742 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: 331 Temperature: 1.000000 Total energy: -526.320209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.320209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.459739 (E_RNA) where: Base-Base interactions energy: -343.816 where: short stacking energy: -159.240 Base-Backbone interact. energy: 0.073 local terms energy: -182.716520 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -48.354 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -483.856947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.856947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090572 (E_RNA) where: Base-Base interactions energy: -327.713 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.270 local terms energy: -156.108086 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -36.422 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -420.308388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.308388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.506297 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -122.522 Base-Backbone interact. energy: 0.525 local terms energy: -162.869396 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -32.705 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -459.026188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.026188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.136969 (E_RNA) where: Base-Base interactions energy: -317.222 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.059 local terms energy: -141.855825 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -32.973 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -431.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.474156 (E_RNA) where: Base-Base interactions energy: -277.799 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.221 local terms energy: -153.453937 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -35.808 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: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -364.602260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.602260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.612463 (E_RNA) where: Base-Base interactions energy: -233.995 where: short stacking energy: -107.102 Base-Backbone interact. energy: 2.301 local terms energy: -132.919314 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -27.759 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -315.930832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.930832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.882006 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.215 local terms energy: -132.659919 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.951 (S_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: 331 Temperature: 1.350000 Total energy: -325.611355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.611355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.653673 (E_RNA) where: Base-Base interactions energy: -190.765 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.579 local terms energy: -134.309780 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -11.949 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -574.674912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840912 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.572 local terms energy: -169.464738 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -49.833 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -545.450685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499991 (E_RNA) where: Base-Base interactions energy: -364.364 where: short stacking energy: -185.721 Base-Backbone interact. energy: -0.129 local terms energy: -181.006937 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -56.974 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: 332 Temperature: 1.000000 Total energy: -524.655843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.697166 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -165.878 Base-Backbone interact. energy: 0.040 local terms energy: -175.093436 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.105 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: 332 Temperature: 1.050000 Total energy: -473.965727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.990579 (E_RNA) where: Base-Base interactions energy: -327.424 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.208 local terms energy: -146.358581 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.645 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -466.504240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.504240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.504240 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.782 local terms energy: -165.185346 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -400.386492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.386492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386492 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -123.399 Base-Backbone interact. energy: -2.732 local terms energy: -133.266126 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -445.799961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.799961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958032 (E_RNA) where: Base-Base interactions energy: -291.071 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.698 local terms energy: -154.188632 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -37.029 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: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -359.703228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.772480 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.356 local terms energy: -131.316104 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -21.573 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -313.692411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.692411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.713986 (E_RNA) where: Base-Base interactions energy: -191.902 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.197 local terms energy: -121.614675 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -14.586 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -323.265551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.523356 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.236 local terms energy: -120.832944 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -14.041 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: 333 Temperature: 0.900000 Total energy: -571.882799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931103 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -167.512 Base-Backbone interact. energy: 0.580 local terms energy: -177.208802 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -53.153 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -541.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851644 (E_RNA) where: Base-Base interactions energy: -356.228 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.627 local terms energy: -184.997260 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -50.981 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: 333 Temperature: 1.000000 Total energy: -517.489272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523165 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -166.575 Base-Backbone interact. energy: -1.128 local terms energy: -174.044491 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.308 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: 333 Temperature: 1.050000 Total energy: -478.295355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.295355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.543152 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.095 local terms energy: -165.505435 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -41.050 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -456.615167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.615167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.631288 (E_RNA) where: Base-Base interactions energy: -315.170 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.632 local terms energy: -140.829707 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -29.927 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -454.744998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.744998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.204046 (E_RNA) where: Base-Base interactions energy: -299.940 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.059 local terms energy: -155.205717 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -41.865 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -417.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.816476 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.405 local terms energy: -142.559749 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -34.385 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -382.627793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.804815 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.114 local terms energy: -138.179015 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -26.463 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -322.223191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.223191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417643 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.402 local terms energy: -113.917173 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -19.901 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -347.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.343576 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.782 local terms energy: -129.581522 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -15.743 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -565.095442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213581 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.291 local terms energy: -180.880541 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.041 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: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -554.119325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.119325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159083 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -192.071 Base-Backbone interact. energy: -0.009 local terms energy: -182.616804 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -57.503 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -491.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.605877 (E_RNA) where: Base-Base interactions energy: -320.367 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.842 local terms energy: -170.397022 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -44.772 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -518.350221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.350221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512073 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -174.588 Base-Backbone interact. energy: -1.776 local terms energy: -170.855003 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -52.349 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -465.998161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998161 (E_RNA) where: Base-Base interactions energy: -327.552 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.514 local terms energy: -137.932397 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -450.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194478 (E_RNA) where: Base-Base interactions energy: -298.195 where: short stacking energy: -147.472 Base-Backbone interact. energy: -2.375 local terms energy: -149.623765 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -42.882 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -374.090606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.090606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209119 (E_RNA) where: Base-Base interactions energy: -236.381 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.293 local terms energy: -137.534989 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -25.676 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -419.604017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.604017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.730304 (E_RNA) where: Base-Base interactions energy: -292.442 where: short stacking energy: -143.108 Base-Backbone interact. energy: 0.032 local terms energy: -127.319809 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -36.813 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -378.738674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.937929 (E_RNA) where: Base-Base interactions energy: -252.304 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.247 local terms energy: -126.386272 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -22.863 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -301.459442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460728 (E_RNA) where: Base-Base interactions energy: -191.210 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.687 local terms energy: -109.563409 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -17.567 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -565.206253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279263 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -178.135 Base-Backbone interact. energy: -0.343 local terms energy: -167.330766 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.391 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: 335 Temperature: 0.950000 Total energy: -500.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.250180 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.879 local terms energy: -168.300536 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.509 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -545.843238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943483 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -190.596 Base-Backbone interact. energy: -0.010 local terms energy: -186.746116 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -59.950 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -516.544671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.544671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549603 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.043 local terms energy: -174.327322 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.325 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -473.371065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.371065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417685 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -145.732 Base-Backbone interact. energy: -0.463 local terms energy: -159.807812 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -41.234 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -467.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.708493 (E_RNA) where: Base-Base interactions energy: -300.999 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.243 local terms energy: -166.466697 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -44.898 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -375.003309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235739 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.128 local terms energy: -140.363050 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -30.645 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -398.395305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.676925 (E_RNA) where: Base-Base interactions energy: -264.193 where: short stacking energy: -139.628 Base-Backbone interact. energy: 0.594 local terms energy: -135.077188 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -37.729 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: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -413.008529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.008529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.170593 (E_RNA) where: Base-Base interactions energy: -277.591 where: short stacking energy: -145.780 Base-Backbone interact. energy: 1.304 local terms energy: -136.883557 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.470 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -315.909345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.909345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045246 (E_RNA) where: Base-Base interactions energy: -190.458 where: short stacking energy: -87.081 Base-Backbone interact. energy: -1.708 local terms energy: -123.879580 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -18.776 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -532.158607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449968 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.536 local terms energy: -173.140856 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.136 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -571.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851588 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.295 local terms energy: -188.276966 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -53.243 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -526.779214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.779214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817623 (E_RNA) where: Base-Base interactions energy: -348.837 where: short stacking energy: -175.851 Base-Backbone interact. energy: 0.766 local terms energy: -178.746613 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -48.901 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: 336 Temperature: 1.050000 Total energy: -520.256086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.256086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.469250 (E_RNA) where: Base-Base interactions energy: -340.521 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.565 local terms energy: -179.383520 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.429 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -489.489874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.489874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514100 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.588 local terms energy: -165.021920 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -48.045 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -459.949112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.949112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.983359 (E_RNA) where: Base-Base interactions energy: -304.430 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.487 local terms energy: -155.066826 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.158 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -383.868248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.897865 (E_RNA) where: Base-Base interactions energy: -241.605 where: short stacking energy: -121.435 Base-Backbone interact. energy: -0.430 local terms energy: -141.862701 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.488 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -351.434213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.434213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.592035 (E_RNA) where: Base-Base interactions energy: -221.060 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.433 local terms energy: -130.098798 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -21.041 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -314.254478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.254478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.290435 (E_RNA) where: Base-Base interactions energy: -194.980 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.301 local terms energy: -119.008983 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -11.802 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -328.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.225463 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -89.449 Base-Backbone interact. energy: 0.833 local terms energy: -122.788079 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -20.755 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -556.645926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645926 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -171.078 Base-Backbone interact. energy: -1.383 local terms energy: -185.769894 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -540.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.079011 (E_RNA) where: Base-Base interactions energy: -353.226 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.426 local terms energy: -186.426999 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.025 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -549.537765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578447 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -167.722 Base-Backbone interact. energy: 1.981 local terms energy: -178.209274 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.226 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -507.831458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.831458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838871 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.450 local terms energy: -165.069033 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.224 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: 337 Temperature: 1.100000 Total energy: -481.345875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.345875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368774 (E_RNA) where: Base-Base interactions energy: -320.337 where: short stacking energy: -150.034 Base-Backbone interact. energy: 0.230 local terms energy: -161.261407 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.737 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -453.289977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317799 (E_RNA) where: Base-Base interactions energy: -295.539 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.122 local terms energy: -157.656668 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -37.748 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: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -359.800453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.800453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.859904 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.667 local terms energy: -133.020773 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -26.280 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -350.797542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.797542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.849623 (E_RNA) where: Base-Base interactions energy: -214.632 where: short stacking energy: -109.281 Base-Backbone interact. energy: -0.196 local terms energy: -136.021181 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -28.518 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -308.065075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.065075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.174924 (E_RNA) where: Base-Base interactions energy: -184.458 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.277 local terms energy: -123.439692 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -18.105 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -307.659974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.659974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793818 (E_RNA) where: Base-Base interactions energy: -193.532 where: short stacking energy: -94.401 Base-Backbone interact. energy: 0.406 local terms energy: -114.668396 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -21.018 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -567.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766701 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -181.176 Base-Backbone interact. energy: -0.655 local terms energy: -176.285892 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.240 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -525.708626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758453 (E_RNA) where: Base-Base interactions energy: -349.585 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.019 local terms energy: -176.154433 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -43.967 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -513.918685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943631 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -167.041 Base-Backbone interact. energy: 3.113 local terms energy: -162.719298 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.015 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -555.471659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553466 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.444 local terms energy: -188.066966 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.595 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: 338 Temperature: 1.100000 Total energy: -504.832911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855301 (E_RNA) where: Base-Base interactions energy: -344.479 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.217 local terms energy: -160.158974 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -44.355 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -453.972400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.012789 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -143.519 Base-Backbone interact. energy: 0.145 local terms energy: -154.534177 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -43.547 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -373.800520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899649 (E_RNA) where: Base-Base interactions energy: -234.815 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.252 local terms energy: -138.833233 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -25.593 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -368.209280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209280 (E_RNA) where: Base-Base interactions energy: -234.657 where: short stacking energy: -120.214 Base-Backbone interact. energy: -0.625 local terms energy: -132.927856 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -30.902 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -315.060777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.060777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.372841 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -102.246 Base-Backbone interact. energy: -0.314 local terms energy: -116.464782 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -21.801 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -322.555462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.555462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705346 (E_RNA) where: Base-Base interactions energy: -194.553 where: short stacking energy: -91.263 Base-Backbone interact. energy: 3.781 local terms energy: -131.933254 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -25.618 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -569.773038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.877282 (E_RNA) where: Base-Base interactions energy: -383.266 where: short stacking energy: -180.243 Base-Backbone interact. energy: -0.541 local terms energy: -186.070819 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -51.277 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -538.460407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.460407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481862 (E_RNA) where: Base-Base interactions energy: -345.613 where: short stacking energy: -176.592 Base-Backbone interact. energy: -0.009 local terms energy: -192.860441 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -54.144 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -523.698646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.713084 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -177.347 Base-Backbone interact. energy: -0.964 local terms energy: -178.861096 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -51.536 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -536.887728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906757 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.324 local terms energy: -162.558689 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -45.959 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -501.153552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153552 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.180 local terms energy: -164.716511 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -458.846378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.846378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.890026 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.189 local terms energy: -148.083084 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.674 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: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -384.041873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172427 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -129.954 Base-Backbone interact. energy: -1.121 local terms energy: -137.368056 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -30.156 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -324.887376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.233438 (E_RNA) where: Base-Base interactions energy: -217.221 where: short stacking energy: -102.162 Base-Backbone interact. energy: 0.895 local terms energy: -108.908040 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -10.551 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -348.410280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.410280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.583207 (E_RNA) where: Base-Base interactions energy: -218.642 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.310 local terms energy: -129.631569 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -19.674 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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -338.705899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.705899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.786048 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -104.889 Base-Backbone interact. energy: 1.595 local terms energy: -121.427436 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -16.876 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -571.696700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753419 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -184.466 Base-Backbone interact. energy: -0.087 local terms energy: -179.901331 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.091 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -549.418206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.418206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473080 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -179.828 Base-Backbone interact. energy: -0.744 local terms energy: -181.856592 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -53.868 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: 340 Temperature: 1.000000 Total energy: -549.604799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800408 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -174.831 Base-Backbone interact. energy: 0.050 local terms energy: -176.291622 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.588 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: 340 Temperature: 1.050000 Total energy: -492.715676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.715676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028753 (E_RNA) where: Base-Base interactions energy: -331.783 where: short stacking energy: -162.914 Base-Backbone interact. energy: -1.215 local terms energy: -160.030406 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.316 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -497.126330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.245742 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.144 local terms energy: -161.026043 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -41.211 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -476.685268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.685268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870418 (E_RNA) where: Base-Base interactions energy: -322.062 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.610 local terms energy: -154.198187 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -41.392 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -418.766316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.809434 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -126.769 Base-Backbone interact. energy: 0.560 local terms energy: -152.157017 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -31.239 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -331.842045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.842045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846454 (E_RNA) where: Base-Base interactions energy: -213.717 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.842 local terms energy: -117.287887 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -17.280 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -306.324433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.324433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.654626 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -71.857 Base-Backbone interact. energy: 0.342 local terms energy: -122.229521 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -10.845 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -331.166639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262326 (E_RNA) where: Base-Base interactions energy: -221.404 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.243 local terms energy: -109.614938 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -14.275 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -557.638862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789489 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.584 local terms energy: -180.954410 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.036 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -576.264758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.264758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380736 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.104 local terms energy: -187.550276 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.112 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -522.449625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.449625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580125 (E_RNA) where: Base-Base interactions energy: -349.319 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.027 local terms energy: -173.234342 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -56.768 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: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -507.630400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.767817 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -165.365 Base-Backbone interact. energy: 0.885 local terms energy: -168.062990 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.702 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -471.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.220668 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.200 local terms energy: -156.452745 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -41.035 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: 341 Temperature: 1.150000 Total energy: -494.532785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.532785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832847 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.477 local terms energy: -156.576563 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -41.584 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -391.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.975862 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.638 local terms energy: -134.280980 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -25.388 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: 341 Temperature: 1.250000 Total energy: -370.197086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.197086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.214027 (E_RNA) where: Base-Base interactions energy: -238.637 where: short stacking energy: -115.778 Base-Backbone interact. energy: 2.727 local terms energy: -134.304057 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -24.637 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -317.271263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.271263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432194 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.522 local terms energy: -127.751851 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -14.787 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: 341 Temperature: 1.350000 Total energy: -332.042757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104211 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -94.549 Base-Backbone interact. energy: -0.302 local terms energy: -132.974849 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -21.533 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -585.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635977 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -172.071 Base-Backbone interact. energy: 0.955 local terms energy: -178.703163 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -53.576 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -543.602835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.760316 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.054 local terms energy: -167.346250 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.362 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -518.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341505 (E_RNA) where: Base-Base interactions energy: -335.320 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.448 local terms energy: -182.574329 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -52.742 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -516.666297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.706265 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.185 local terms energy: -177.300111 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.944 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -473.882524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.882524 (E_RNA) where: Base-Base interactions energy: -311.974 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.773 local terms energy: -161.134952 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -451.353847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.353847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.425583 (E_RNA) where: Base-Base interactions energy: -302.804 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.531 local terms energy: -148.091163 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -35.814 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -385.316450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.316450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368582 (E_RNA) where: Base-Base interactions energy: -251.971 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.444 local terms energy: -132.953808 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -32.021 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -335.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382002 (E_RNA) where: Base-Base interactions energy: -207.069 where: short stacking energy: -98.577 Base-Backbone interact. energy: 0.330 local terms energy: -128.642379 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -17.896 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -312.400141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.400141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.432467 (E_RNA) where: Base-Base interactions energy: -187.926 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.416 local terms energy: -124.090532 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -18.707 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -299.224732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.224732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.316893 (E_RNA) where: Base-Base interactions energy: -175.623 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.434 local terms energy: -123.260080 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -10.597 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -579.103711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137425 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -177.034 Base-Backbone interact. energy: -0.434 local terms energy: -181.896216 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -52.235 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -537.641419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.691864 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.130 local terms energy: -181.974765 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -48.101 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: 343 Temperature: 1.000000 Total energy: -537.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007005 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.139 local terms energy: -182.483333 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -53.559 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -499.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237111 (E_RNA) where: Base-Base interactions energy: -345.692 where: short stacking energy: -142.402 Base-Backbone interact. energy: 2.840 local terms energy: -156.384911 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -38.546 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: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -451.112175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.112175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.244639 (E_RNA) where: Base-Base interactions energy: -296.628 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.722 local terms energy: -153.895348 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -33.959 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -436.480571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.480571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.566267 (E_RNA) where: Base-Base interactions energy: -282.059 where: short stacking energy: -136.016 Base-Backbone interact. energy: 0.233 local terms energy: -154.740445 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -34.059 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -364.340937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.340937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397205 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.834 local terms energy: -137.897835 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -25.671 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -387.342024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.342024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.361213 (E_RNA) where: Base-Base interactions energy: -246.526 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.342 local terms energy: -140.493712 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -30.249 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: 343 Temperature: 1.300000 Total energy: -316.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.192109 (E_RNA) where: Base-Base interactions energy: -196.685 where: short stacking energy: -101.131 Base-Backbone interact. energy: -0.309 local terms energy: -119.198870 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -19.165 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -297.328883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.328883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.438218 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.530 local terms energy: -103.789177 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -21.944 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -579.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040206 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.615 local terms energy: -181.063569 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -53.768 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: 344 Temperature: 0.950000 Total energy: -554.580059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715893 (E_RNA) where: Base-Base interactions energy: -373.479 where: short stacking energy: -167.845 Base-Backbone interact. energy: -1.212 local terms energy: -180.025387 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -55.297 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: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -523.406299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.406299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428393 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -166.787 Base-Backbone interact. energy: 0.370 local terms energy: -174.139400 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.848 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -508.273138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301012 (E_RNA) where: Base-Base interactions energy: -338.238 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.275 local terms energy: -169.788369 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -40.568 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -464.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.522479 (E_RNA) where: Base-Base interactions energy: -319.774 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.326 local terms energy: -144.422773 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.642 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -449.368844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.368844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.789514 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -136.777 Base-Backbone interact. energy: -1.192 local terms energy: -143.406059 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -36.234 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: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -408.168659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.168659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.186327 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.175 local terms energy: -142.738673 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -31.788 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -356.688358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.688358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.946295 (E_RNA) where: Base-Base interactions energy: -219.932 where: short stacking energy: -107.473 Base-Backbone interact. energy: 0.381 local terms energy: -137.395094 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -24.708 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -349.981591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079970 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -103.190 Base-Backbone interact. energy: -0.302 local terms energy: -126.455644 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -25.294 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: 344 Temperature: 1.350000 Total energy: -318.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111483 (E_RNA) where: Base-Base interactions energy: -199.065 where: short stacking energy: -95.573 Base-Backbone interact. energy: -0.718 local terms energy: -118.329086 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -17.152 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.825000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908497 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.201 local terms energy: -190.461804 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -52.583 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -545.460930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.576898 (E_RNA) where: Base-Base interactions energy: -360.101 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.170 local terms energy: -185.305628 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -50.035 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -541.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830647 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.707 local terms energy: -171.464545 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.928 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -522.490300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.574021 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.251 local terms energy: -182.049191 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -466.971343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297666 (E_RNA) where: Base-Base interactions energy: -304.351 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.051 local terms energy: -162.895595 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.182 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -486.028563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.281638 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.459 local terms energy: -162.968530 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -35.372 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -371.835490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.847377 (E_RNA) where: Base-Base interactions energy: -247.000 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.342 local terms energy: -124.505937 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -25.351 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -338.598036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.598036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725301 (E_RNA) where: Base-Base interactions energy: -206.141 where: short stacking energy: -96.376 Base-Backbone interact. energy: 0.378 local terms energy: -132.961953 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -23.195 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -341.758432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.758432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.886913 (E_RNA) where: Base-Base interactions energy: -211.724 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.641 local terms energy: -129.520977 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -20.076 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: 345 Temperature: 1.350000 Total energy: -339.960687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.960687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.074808 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -92.587 Base-Backbone interact. energy: -1.847 local terms energy: -131.419923 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -20.628 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.817671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880916 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.422 local terms energy: -175.827450 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.274 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: 346 Temperature: 0.950000 Total energy: -523.215343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.224609 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.080 local terms energy: -180.366752 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -45.948 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: 346 Temperature: 1.000000 Total energy: -543.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331605 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -178.399 Base-Backbone interact. energy: 1.434 local terms energy: -170.353145 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -48.335 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -529.802899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907605 (E_RNA) where: Base-Base interactions energy: -353.476 where: short stacking energy: -186.112 Base-Backbone interact. energy: -0.767 local terms energy: -175.665199 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -54.206 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -513.261693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.308253 (E_RNA) where: Base-Base interactions energy: -356.806 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.122 local terms energy: -156.380091 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -47.298 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -450.472325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.472325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.542144 (E_RNA) where: Base-Base interactions energy: -288.866 where: short stacking energy: -138.681 Base-Backbone interact. energy: -1.089 local terms energy: -160.586857 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -43.073 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -373.492469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.492469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.492469 (E_RNA) where: Base-Base interactions energy: -244.945 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.190 local terms energy: -128.357858 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -339.628049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.628049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.708384 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -94.964 Base-Backbone interact. energy: -0.496 local terms energy: -130.193362 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -23.839 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: 346 Temperature: 1.300000 Total energy: -339.413377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.441451 (E_RNA) where: Base-Base interactions energy: -221.383 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.299 local terms energy: -117.759108 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -22.090 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -361.258117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.258117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.387015 (E_RNA) where: Base-Base interactions energy: -217.785 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.918 local terms energy: -142.684444 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -24.562 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: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -571.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133422 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.108 local terms energy: -178.556311 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.988 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -544.322125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483072 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -172.297 Base-Backbone interact. energy: -1.164 local terms energy: -172.429345 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.423 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -519.385700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.422560 (E_RNA) where: Base-Base interactions energy: -351.049 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.275 local terms energy: -168.098036 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.978 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -524.112389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.112389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114568 (E_RNA) where: Base-Base interactions energy: -361.381 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.094 local terms energy: -162.639670 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -43.626 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -511.486167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781446 (E_RNA) where: Base-Base interactions energy: -348.339 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.279 local terms energy: -163.163735 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.940 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -443.736564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.736564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.813576 (E_RNA) where: Base-Base interactions energy: -295.132 where: short stacking energy: -142.084 Base-Backbone interact. energy: 0.588 local terms energy: -149.269280 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.461 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: 347 Temperature: 1.200000 Total energy: -366.383591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448998 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -113.735 Base-Backbone interact. energy: 1.449 local terms energy: -131.543910 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -27.232 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -364.286637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.286637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.344255 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -106.178 Base-Backbone interact. energy: -0.200 local terms energy: -112.833405 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -23.196 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -325.700187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.852489 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.395 local terms energy: -135.031521 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -20.340 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -302.603480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.695021 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -89.183 Base-Backbone interact. energy: 0.971 local terms energy: -122.950864 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -20.572 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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -565.041929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.041929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125141 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.166 local terms energy: -180.447921 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.572 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: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -551.446511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603224 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.537 local terms energy: -163.397950 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -45.538 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -550.108634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.172695 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -170.953 Base-Backbone interact. energy: 4.020 local terms energy: -189.036101 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -54.051 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: 348 Temperature: 1.050000 Total energy: -542.309782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309782 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -181.223 Base-Backbone interact. energy: -0.207 local terms energy: -173.521030 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -506.056387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.056387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132352 (E_RNA) where: Base-Base interactions energy: -349.795 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.829 local terms energy: -155.508862 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -43.551 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -446.909562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.909562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.951027 (E_RNA) where: Base-Base interactions energy: -295.189 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.461 local terms energy: -151.301914 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -42.235 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -433.775088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.775088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899328 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.510 local terms energy: -151.669868 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -35.514 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -332.873408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.886326 (E_RNA) where: Base-Base interactions energy: -214.976 where: short stacking energy: -103.123 Base-Backbone interact. energy: -0.095 local terms energy: -117.815731 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -23.376 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -310.951344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.951344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.190631 (E_RNA) where: Base-Base interactions energy: -194.833 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.102 local terms energy: -116.255650 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -15.976 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -329.772443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.772443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.009997 (E_RNA) where: Base-Base interactions energy: -206.938 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.165 local terms energy: -122.906838 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -18.290 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -573.354520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488193 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -177.763 Base-Backbone interact. energy: -0.613 local terms energy: -187.799432 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -55.010 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -553.336228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376357 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.909 local terms energy: -180.591129 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -49.009 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: 349 Temperature: 1.000000 Total energy: -545.167137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.167137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227601 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.693 local terms energy: -175.597430 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.685 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -531.020446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.020446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128698 (E_RNA) where: Base-Base interactions energy: -360.654 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.113 local terms energy: -170.362270 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.234 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -499.028424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040334 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.101 local terms energy: -167.832709 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.464 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -424.170286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.170286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.342441 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.124 local terms energy: -159.034473 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -35.703 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -441.625146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.625146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.627864 (E_RNA) where: Base-Base interactions energy: -305.048 where: short stacking energy: -151.588 Base-Backbone interact. energy: 2.529 local terms energy: -139.108715 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -40.512 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -373.212598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.212598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.212598 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.187 local terms energy: -120.806512 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -303.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.225406 (E_RNA) where: Base-Base interactions energy: -192.124 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.800 local terms energy: -110.301387 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -15.575 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -358.900877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.044945 (E_RNA) where: Base-Base interactions energy: -223.750 where: short stacking energy: -103.666 Base-Backbone interact. energy: -0.229 local terms energy: -135.065555 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -25.254 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -562.496127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535933 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -186.286 Base-Backbone interact. energy: -0.634 local terms energy: -179.146277 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -52.139 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -547.530238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543702 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -162.135 Base-Backbone interact. energy: -1.366 local terms energy: -167.452870 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.156 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -552.204966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257643 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.279 local terms energy: -170.686996 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -43.844 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -510.833783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839141 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.175 local terms energy: -167.052107 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.307 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -509.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063667 (E_RNA) where: Base-Base interactions energy: -337.611 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.818 local terms energy: -170.634301 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -393.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.301757 (E_RNA) where: Base-Base interactions energy: -239.635 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.946 local terms energy: -152.720611 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -28.051 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -432.485225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.485225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.666441 (E_RNA) where: Base-Base interactions energy: -282.370 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.227 local terms energy: -150.069555 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -38.826 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: 350 Temperature: 1.250000 Total energy: -361.396331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.503968 (E_RNA) where: Base-Base interactions energy: -221.519 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.151 local terms energy: -139.833999 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -26.690 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -371.536204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.536204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536204 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.247 local terms energy: -136.236295 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -304.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.786996 (E_RNA) where: Base-Base interactions energy: -184.464 where: short stacking energy: -83.723 Base-Backbone interact. energy: 1.462 local terms energy: -121.784273 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -11.949 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -568.796845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886873 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -186.493 Base-Backbone interact. energy: 0.020 local terms energy: -187.306124 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -54.224 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -558.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514192 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.037 local terms energy: -171.497922 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.004 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -542.228821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.228821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270523 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.404 local terms energy: -163.169973 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -50.404 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -521.011558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094994 (E_RNA) where: Base-Base interactions energy: -350.680 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.433 local terms energy: -169.982849 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.511 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -483.812386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.812386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.252109 (E_RNA) where: Base-Base interactions energy: -320.525 where: short stacking energy: -159.228 Base-Backbone interact. energy: -1.975 local terms energy: -161.752412 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.538 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -445.835947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.835947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.889840 (E_RNA) where: Base-Base interactions energy: -287.598 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.229 local terms energy: -158.062536 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -39.110 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -386.710336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.710336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.828142 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.281 local terms energy: -153.261882 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -32.063 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -357.871344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.871344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101131 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.960 local terms energy: -133.254381 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -23.817 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -348.200108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.200108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.200108 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -101.890 Base-Backbone interact. energy: 3.234 local terms energy: -125.971385 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -336.911217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.911217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167058 (E_RNA) where: Base-Base interactions energy: -228.795 where: short stacking energy: -109.894 Base-Backbone interact. energy: 1.726 local terms energy: -110.098369 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -19.135 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -579.666191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763766 (E_RNA) where: Base-Base interactions energy: -400.433 where: short stacking energy: -169.388 Base-Backbone interact. energy: -1.672 local terms energy: -177.659377 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -50.379 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -562.607975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688456 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -176.533 Base-Backbone interact. energy: -1.740 local terms energy: -177.963519 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -49.046 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: 352 Temperature: 1.000000 Total energy: -546.138015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404521 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.027 local terms energy: -170.551637 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -57.102 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -544.278351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430405 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.420 local terms energy: -185.174790 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.140 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -473.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.441197 (E_RNA) where: Base-Base interactions energy: -323.048 where: short stacking energy: -138.699 Base-Backbone interact. energy: 0.640 local terms energy: -151.032891 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -36.933 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -444.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.292119 (E_RNA) where: Base-Base interactions energy: -285.828 where: short stacking energy: -137.796 Base-Backbone interact. energy: -0.805 local terms energy: -157.659302 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -41.404 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -379.744590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.744590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.748022 (E_RNA) where: Base-Base interactions energy: -251.858 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.388 local terms energy: -127.502303 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.034 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -360.118609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.118609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.178618 (E_RNA) where: Base-Base interactions energy: -225.455 where: short stacking energy: -112.915 Base-Backbone interact. energy: 1.215 local terms energy: -135.938589 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -31.165 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -350.908768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.908768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.095718 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -97.769 Base-Backbone interact. energy: -1.663 local terms energy: -125.127450 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -19.878 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -348.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.412051 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -98.830 Base-Backbone interact. energy: -0.093 local terms energy: -127.269056 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -20.043 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -577.226977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311862 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -185.156 Base-Backbone interact. energy: 0.775 local terms energy: -182.110184 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -52.189 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -547.710942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741091 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -170.110 Base-Backbone interact. energy: 0.002 local terms energy: -162.659959 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -42.619 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: 353 Temperature: 1.000000 Total energy: -553.482975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616955 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -168.542 Base-Backbone interact. energy: -1.008 local terms energy: -177.187688 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -47.997 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -531.814122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.814122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919642 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.420 local terms energy: -173.186591 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.764 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -461.692507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.692507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.800100 (E_RNA) where: Base-Base interactions energy: -300.444 where: short stacking energy: -153.977 Base-Backbone interact. energy: -1.219 local terms energy: -160.136521 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -42.850 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -458.160416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.243805 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.467 local terms energy: -157.891208 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -38.565 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: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -383.117003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215782 (E_RNA) where: Base-Base interactions energy: -246.953 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.167 local terms energy: -136.429647 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -18.251 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -369.416402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.416402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.523130 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.429 local terms energy: -122.773454 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -24.995 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: 353 Temperature: 1.300000 Total energy: -302.368502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.368502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.551045 (E_RNA) where: Base-Base interactions energy: -192.286 where: short stacking energy: -91.297 Base-Backbone interact. energy: 1.557 local terms energy: -111.822037 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -13.151 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -351.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545176 (E_RNA) where: Base-Base interactions energy: -234.243 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.905 local terms energy: -116.397807 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -21.441 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -553.957066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957066 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -167.725 Base-Backbone interact. energy: 0.097 local terms energy: -183.081533 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -546.897577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.897577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020573 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -169.972 Base-Backbone interact. energy: -3.354 local terms energy: -186.605282 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -48.914 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: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -543.065294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.065294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126701 (E_RNA) where: Base-Base interactions energy: -362.681 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.037 local terms energy: -180.408902 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -52.448 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -521.283616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.303323 (E_RNA) where: Base-Base interactions energy: -344.759 where: short stacking energy: -160.364 Base-Backbone interact. energy: 0.307 local terms energy: -176.851048 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.421 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -464.249447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.249447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.352240 (E_RNA) where: Base-Base interactions energy: -305.966 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.589 local terms energy: -157.796790 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -37.327 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -456.404102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.404102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.712307 (E_RNA) where: Base-Base interactions energy: -298.103 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.190 local terms energy: -158.420006 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -38.999 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -406.009859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473442 (E_RNA) where: Base-Base interactions energy: -266.427 where: short stacking energy: -134.371 Base-Backbone interact. energy: -1.260 local terms energy: -138.786946 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -32.260 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -369.195227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.195227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.514855 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.295 local terms energy: -143.252060 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -28.161 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -347.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.824636 (E_RNA) where: Base-Base interactions energy: -222.085 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.457 local terms energy: -125.282698 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -20.050 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: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -293.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.943690 (E_RNA) where: Base-Base interactions energy: -175.992 where: short stacking energy: -89.395 Base-Backbone interact. energy: -1.143 local terms energy: -116.809009 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -8.091 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -562.969604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302958 (E_RNA) where: Base-Base interactions energy: -377.145 where: short stacking energy: -176.138 Base-Backbone interact. energy: -0.362 local terms energy: -185.796345 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -52.661 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: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -551.952922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973178 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.266 local terms energy: -180.984258 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -49.414 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: 355 Temperature: 1.000000 Total energy: -531.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268526 (E_RNA) where: Base-Base interactions energy: -363.951 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.706 local terms energy: -166.611758 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.523 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -511.249674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327531 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.015 local terms energy: -169.377731 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -49.185 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: 355 Temperature: 1.100000 Total energy: -461.830497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.830497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.845301 (E_RNA) where: Base-Base interactions energy: -299.819 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.322 local terms energy: -161.704772 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -42.258 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -419.348354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.348354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.469231 (E_RNA) where: Base-Base interactions energy: -264.955 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.155 local terms energy: -154.359675 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.201 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -431.828980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.828980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.925050 (E_RNA) where: Base-Base interactions energy: -279.975 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.496 local terms energy: -151.453582 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -30.533 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: 355 Temperature: 1.250000 Total energy: -337.800627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.994065 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -109.133 Base-Backbone interact. energy: 0.471 local terms energy: -122.280220 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -17.611 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -357.472061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.472061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.615205 (E_RNA) where: Base-Base interactions energy: -219.905 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.295 local terms energy: -137.414353 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -20.255 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -310.149321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.149321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.302841 (E_RNA) where: Base-Base interactions energy: -196.861 where: short stacking energy: -77.927 Base-Backbone interact. energy: 0.703 local terms energy: -114.144457 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -13.399 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -581.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440005 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.268 local terms energy: -191.287654 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -50.242 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: 356 Temperature: 0.950000 Total energy: -556.215482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323812 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.145 local terms energy: -172.509475 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -52.308 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -541.857868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876370 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -183.823 Base-Backbone interact. energy: -0.025 local terms energy: -174.677684 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -53.888 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -481.450234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450234 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.071 local terms energy: -164.637003 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -456.135184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.135184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.186941 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -151.037 Base-Backbone interact. energy: -1.221 local terms energy: -152.867218 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -39.381 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -415.408697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.464346 (E_RNA) where: Base-Base interactions energy: -272.942 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.630 local terms energy: -141.892091 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -31.434 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -437.038597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.038597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.144914 (E_RNA) where: Base-Base interactions energy: -295.230 where: short stacking energy: -122.951 Base-Backbone interact. energy: -0.254 local terms energy: -141.660610 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -35.992 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -370.601271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.601271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698761 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -103.053 Base-Backbone interact. energy: -0.174 local terms energy: -126.785108 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -19.916 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -310.195562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269085 (E_RNA) where: Base-Base interactions energy: -202.654 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.205 local terms energy: -107.409453 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -16.425 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -313.891915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.891915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.923563 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -76.907 Base-Backbone interact. energy: -1.386 local terms energy: -113.487756 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -9.621 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -583.263823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349895 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.656 local terms energy: -184.190923 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -546.403091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.438345 (E_RNA) where: Base-Base interactions energy: -364.522 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.257 local terms energy: -181.658840 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -49.810 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: 357 Temperature: 1.000000 Total energy: -544.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.667131 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.855 local terms energy: -174.177146 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -51.612 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -460.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.192216 (E_RNA) where: Base-Base interactions energy: -293.006 where: short stacking energy: -150.165 Base-Backbone interact. energy: 0.230 local terms energy: -167.415973 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -36.573 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -474.140679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.140679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.249519 (E_RNA) where: Base-Base interactions energy: -301.398 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.041 local terms energy: -172.810178 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -39.510 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -449.840868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.840868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.909192 (E_RNA) where: Base-Base interactions energy: -305.379 where: short stacking energy: -148.967 Base-Backbone interact. energy: 0.430 local terms energy: -144.960877 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -39.748 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: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -446.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.731880 (E_RNA) where: Base-Base interactions energy: -292.225 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.656 local terms energy: -153.850937 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.038 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -372.324814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.324814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.683635 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.702 local terms energy: -128.893312 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -28.196 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -298.399981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.399981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.529943 (E_RNA) where: Base-Base interactions energy: -184.159 where: short stacking energy: -77.206 Base-Backbone interact. energy: 0.719 local terms energy: -115.090096 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -9.699 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: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -298.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.468353 (E_RNA) where: Base-Base interactions energy: -180.312 where: short stacking energy: -87.093 Base-Backbone interact. energy: 4.172 local terms energy: -122.328751 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -11.840 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -576.651420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787108 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -179.898 Base-Backbone interact. energy: 0.319 local terms energy: -181.559727 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.920 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -562.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625600 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -166.064 Base-Backbone interact. energy: 1.572 local terms energy: -177.988821 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.778 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -547.553311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602746 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.282 local terms energy: -177.233847 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.753 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -455.942455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.942455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028484 (E_RNA) where: Base-Base interactions energy: -296.087 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.074 local terms energy: -159.867210 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -38.044 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -473.023777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.023777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.073688 (E_RNA) where: Base-Base interactions energy: -317.592 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.013 local terms energy: -155.468685 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -40.908 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -472.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.820956 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.114 local terms energy: -153.690472 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -45.108 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -429.124405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.169863 (E_RNA) where: Base-Base interactions energy: -292.685 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.195 local terms energy: -136.289557 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.891 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -374.762895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.762895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.969499 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.278 local terms energy: -137.382204 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -35.766 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -337.007844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.007844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.366533 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.284 local terms energy: -121.082338 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -22.264 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -333.195304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.195304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.205069 (E_RNA) where: Base-Base interactions energy: -201.465 where: short stacking energy: -96.291 Base-Backbone interact. energy: -1.363 local terms energy: -130.376799 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -15.752 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -583.114263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136585 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.147 local terms energy: -181.984898 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.282 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: 359 Temperature: 0.950000 Total energy: -560.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.305614 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.174 local terms energy: -170.372806 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -47.767 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -554.244286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.265011 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.887 local terms energy: -176.369915 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.789 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -489.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.368859 (E_RNA) where: Base-Base interactions energy: -333.540 where: short stacking energy: -148.970 Base-Backbone interact. energy: 0.095 local terms energy: -155.924678 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -36.105 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -451.034741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062330 (E_RNA) where: Base-Base interactions energy: -299.649 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.669 local terms energy: -152.082815 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -35.147 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -473.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.530642 (E_RNA) where: Base-Base interactions energy: -321.680 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.182 local terms energy: -151.668652 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.868 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -424.869463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.869463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.100185 (E_RNA) where: Base-Base interactions energy: -276.012 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.112 local terms energy: -148.976203 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.121 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: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -351.499475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.499475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591847 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.526 local terms energy: -128.370912 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -22.266 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -325.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.754864 (E_RNA) where: Base-Base interactions energy: -207.532 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.252 local terms energy: -117.971051 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -21.120 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -311.738016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.901101 (E_RNA) where: Base-Base interactions energy: -188.134 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.706 local terms energy: -123.061181 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -21.762 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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -579.339133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445541 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -194.644 Base-Backbone interact. energy: -0.478 local terms energy: -186.753229 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -56.323 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -564.999042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999042 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -183.476 Base-Backbone interact. energy: -1.198 local terms energy: -164.721808 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -550.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706076 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.028 local terms energy: -175.246038 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -491.834218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872268 (E_RNA) where: Base-Base interactions energy: -333.496 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.507 local terms energy: -157.869797 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -40.501 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -458.669528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.669528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731158 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.169 local terms energy: -161.000271 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.829 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -446.338352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.401714 (E_RNA) where: Base-Base interactions energy: -311.523 where: short stacking energy: -149.220 Base-Backbone interact. energy: 2.819 local terms energy: -137.697880 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -40.029 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -376.325295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.384163 (E_RNA) where: Base-Base interactions energy: -241.901 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.392 local terms energy: -134.091280 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -27.035 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -380.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.821737 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -123.967 Base-Backbone interact. energy: -1.272 local terms energy: -123.589772 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.704 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -333.842865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.842865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.842865 (E_RNA) where: Base-Base interactions energy: -205.759 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.580 local terms energy: -127.503944 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -312.295060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.295060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.789559 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.294 local terms energy: -112.867450 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -23.346 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -553.845250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876197 (E_RNA) where: Base-Base interactions energy: -373.847 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.859 local terms energy: -179.170758 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.066 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -572.828070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.828070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848869 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.365 local terms energy: -186.866109 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -52.980 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -539.265499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286642 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -163.461 Base-Backbone interact. energy: 0.659 local terms energy: -169.659955 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -35.854 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -44.719 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -496.956866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034698 (E_RNA) where: Base-Base interactions energy: -333.479 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.592 local terms energy: -162.963661 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -41.438 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -486.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279822 (E_RNA) where: Base-Base interactions energy: -322.059 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.359 local terms energy: -163.861422 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.938 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -454.784656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.784656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793651 (E_RNA) where: Base-Base interactions energy: -303.230 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.441 local terms energy: -151.122327 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -404.630927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.630927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.647910 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -123.281 Base-Backbone interact. energy: -0.810 local terms energy: -149.815051 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -31.075 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -358.260141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.260141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.339367 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.939 local terms energy: -122.977296 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -17.709 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -347.675907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.675907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791174 (E_RNA) where: Base-Base interactions energy: -213.091 where: short stacking energy: -96.654 Base-Backbone interact. energy: 0.026 local terms energy: -134.725821 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -21.516 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: 361 Temperature: 1.350000 Total energy: -306.765642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.765642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.017321 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.791 local terms energy: -135.796999 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -17.059 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -568.516187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747488 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -179.506 Base-Backbone interact. energy: -0.641 local terms energy: -175.995275 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -51.181 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -574.167226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244555 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -179.479 Base-Backbone interact. energy: -1.649 local terms energy: -181.796462 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -51.404 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -537.968703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059432 (E_RNA) where: Base-Base interactions energy: -360.688 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.583 local terms energy: -176.788268 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -51.233 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -487.537869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.720840 (E_RNA) where: Base-Base interactions energy: -330.952 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.736 local terms energy: -156.032773 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -40.701 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -523.739282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.746125 (E_RNA) where: Base-Base interactions energy: -350.458 where: short stacking energy: -174.485 Base-Backbone interact. energy: -1.083 local terms energy: -172.204772 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -52.821 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -436.809012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.809012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.851728 (E_RNA) where: Base-Base interactions energy: -276.044 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.482 local terms energy: -160.325548 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -34.872 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: 362 Temperature: 1.200000 Total energy: -445.727289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.727289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955680 (E_RNA) where: Base-Base interactions energy: -283.111 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.508 local terms energy: -162.336217 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -45.383 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: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -334.430388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.430388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.553611 (E_RNA) where: Base-Base interactions energy: -216.282 where: short stacking energy: -104.532 Base-Backbone interact. energy: 1.078 local terms energy: -119.349863 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -21.784 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -362.149521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.410725 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.715 local terms energy: -135.917741 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -21.382 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -320.010783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.094537 (E_RNA) where: Base-Base interactions energy: -185.004 where: short stacking energy: -86.348 Base-Backbone interact. energy: 0.048 local terms energy: -135.138106 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -21.415 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066875 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -183.237 Base-Backbone interact. energy: -1.465 local terms energy: -187.173249 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.513 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -536.044381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.044381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102660 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.789 local terms energy: -176.965680 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.850 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -551.930203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079516 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -172.776 Base-Backbone interact. energy: 0.375 local terms energy: -175.371887 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.431 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -514.228289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.283678 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -180.527 Base-Backbone interact. energy: -0.448 local terms energy: -161.810938 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -51.135 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -470.475426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.658842 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.029 local terms energy: -159.752497 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -43.543 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -486.318151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.318151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.490778 (E_RNA) where: Base-Base interactions energy: -328.986 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.756 local terms energy: -156.748069 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -42.920 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: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -473.071018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095733 (E_RNA) where: Base-Base interactions energy: -314.733 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.003 local terms energy: -158.360015 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -43.321 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -393.262908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.262908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307325 (E_RNA) where: Base-Base interactions energy: -263.788 where: short stacking energy: -111.992 Base-Backbone interact. energy: 0.307 local terms energy: -129.826452 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -17.123 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -328.848004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.848004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946801 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.271 local terms energy: -117.750213 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -12.784 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -304.219276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.219276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272573 (E_RNA) where: Base-Base interactions energy: -194.371 where: short stacking energy: -88.355 Base-Backbone interact. energy: 1.966 local terms energy: -111.867656 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -23.482 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -556.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.854739 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.089 local terms energy: -183.362742 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.525 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -555.222398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243578 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -164.768 Base-Backbone interact. energy: 1.103 local terms energy: -175.529693 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -46.638 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -561.392137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490811 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.995 local terms energy: -165.157887 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -513.986504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450860 (E_RNA) where: Base-Base interactions energy: -338.875 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.059 local terms energy: -175.516875 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -45.575 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -488.913733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.913733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.984599 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.254 local terms energy: -171.553392 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -45.571 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: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -474.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.590407 (E_RNA) where: Base-Base interactions energy: -323.377 where: short stacking energy: -146.295 Base-Backbone interact. energy: 1.112 local terms energy: -152.325445 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -40.109 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: 364 Temperature: 1.200000 Total energy: -459.912461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.912461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.172331 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.073 local terms energy: -154.040994 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -46.310 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -374.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624333 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.300 local terms energy: -124.668014 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -21.516 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -302.505267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.505267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.658172 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -92.491 Base-Backbone interact. energy: -0.263 local terms energy: -118.287764 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.047 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -325.217004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.217004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.232324 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.197 local terms energy: -101.254453 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -16.931 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -553.484261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712513 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.869 local terms energy: -176.760119 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -50.522 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -553.160086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324351 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.940 local terms energy: -175.090559 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -52.730 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -566.103760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175832 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.801 local terms energy: -169.288106 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.559 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -506.494336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.494336 (E_RNA) where: Base-Base interactions energy: -337.821 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.613 local terms energy: -168.059576 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -487.367333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677154 (E_RNA) where: Base-Base interactions energy: -321.247 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.178 local terms energy: -166.252818 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -41.815 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -481.997284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.083870 (E_RNA) where: Base-Base interactions energy: -324.223 where: short stacking energy: -142.911 Base-Backbone interact. energy: -0.108 local terms energy: -157.752757 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -34.135 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -430.915779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.915779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.066226 (E_RNA) where: Base-Base interactions energy: -278.873 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.238 local terms energy: -151.954682 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -30.043 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -368.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912866 (E_RNA) where: Base-Base interactions energy: -227.692 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.237 local terms energy: -140.983833 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -21.462 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -291.165417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.165417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.188857 (E_RNA) where: Base-Base interactions energy: -184.493 where: short stacking energy: -81.596 Base-Backbone interact. energy: -0.173 local terms energy: -106.522925 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -7.202 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -308.263996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.263996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.294582 (E_RNA) where: Base-Base interactions energy: -187.722 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.563 local terms energy: -120.008982 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -25.211 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -571.446418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457904 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -161.385 Base-Backbone interact. energy: -2.276 local terms energy: -184.200749 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.394 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -545.132784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.132784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132784 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.317 local terms energy: -161.677058 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -552.555537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649350 (E_RNA) where: Base-Base interactions energy: -375.223 where: short stacking energy: -168.348 Base-Backbone interact. energy: -1.044 local terms energy: -176.382984 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.987 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: 366 Temperature: 1.050000 Total energy: -518.660246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.660246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819656 (E_RNA) where: Base-Base interactions energy: -348.249 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.439 local terms energy: -170.131598 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.089 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -498.453030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.453030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513463 (E_RNA) where: Base-Base interactions energy: -327.152 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.634 local terms energy: -170.727097 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -46.046 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -483.573377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.573377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585506 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.151 local terms energy: -156.818023 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -38.010 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -416.672229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.672229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.913575 (E_RNA) where: Base-Base interactions energy: -259.591 where: short stacking energy: -131.007 Base-Backbone interact. energy: -1.448 local terms energy: -155.874814 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -35.820 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -387.224439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.224439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.426180 (E_RNA) where: Base-Base interactions energy: -248.226 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.015 local terms energy: -139.185762 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.954 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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -299.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.458981 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -84.753 Base-Backbone interact. energy: -1.050 local terms energy: -122.200279 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -10.654 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -298.837417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.909196 (E_RNA) where: Base-Base interactions energy: -185.159 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.473 local terms energy: -113.276768 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -8.023 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: 367 Temperature: 0.900000 Total energy: -583.193706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250334 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.684 local terms energy: -190.350922 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -53.144 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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -554.922088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952886 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.399 local terms energy: -175.718948 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -47.439 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: 367 Temperature: 1.000000 Total energy: -517.262789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.262789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.352031 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.432 local terms energy: -171.353593 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -37.749 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: 367 Temperature: 1.050000 Total energy: -513.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581665 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.230 local terms energy: -175.120987 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.042 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -507.755668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.755668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.780072 (E_RNA) where: Base-Base interactions energy: -335.625 where: short stacking energy: -176.750 Base-Backbone interact. energy: -0.902 local terms energy: -171.252692 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -52.483 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -449.422679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.422679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.663083 (E_RNA) where: Base-Base interactions energy: -296.404 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.681 local terms energy: -152.578183 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -42.713 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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -446.888571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.888571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.931128 (E_RNA) where: Base-Base interactions energy: -308.451 where: short stacking energy: -129.985 Base-Backbone interact. energy: -1.582 local terms energy: -136.897809 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -32.612 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: 367 Temperature: 1.250000 Total energy: -376.101179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.101179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122669 (E_RNA) where: Base-Base interactions energy: -255.010 where: short stacking energy: -135.256 Base-Backbone interact. energy: -0.875 local terms energy: -120.236736 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -30.993 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: 367 Temperature: 1.300000 Total energy: -312.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.689940 (E_RNA) where: Base-Base interactions energy: -206.924 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.406 local terms energy: -105.360237 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -10.895 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -306.082150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.082150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.134700 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -93.238 Base-Backbone interact. energy: 0.448 local terms energy: -115.450150 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -19.420 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -572.514648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649911 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.612 local terms energy: -181.908727 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.862 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -543.274168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274168 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.098 local terms energy: -175.130666 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -546.481384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.505759 (E_RNA) where: Base-Base interactions energy: -376.567 where: short stacking energy: -168.930 Base-Backbone interact. energy: -1.052 local terms energy: -168.887230 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -48.769 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: 368 Temperature: 1.050000 Total energy: -527.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.059558 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -178.301 Base-Backbone interact. energy: -0.413 local terms energy: -172.935008 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -52.009 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -502.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125764 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.538 local terms energy: -156.553926 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.810 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -437.231197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.231197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.386610 (E_RNA) where: Base-Base interactions energy: -274.344 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.175 local terms energy: -162.867498 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.025 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -426.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.793312 (E_RNA) where: Base-Base interactions energy: -270.109 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.456 local terms energy: -156.227744 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -34.219 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -346.509959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.509959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.527556 (E_RNA) where: Base-Base interactions energy: -216.638 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.251 local terms energy: -129.638383 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -22.106 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -330.907278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.907278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.145161 (E_RNA) where: Base-Base interactions energy: -211.280 where: short stacking energy: -98.393 Base-Backbone interact. energy: -0.115 local terms energy: -119.750899 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -25.720 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -286.945933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.945933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.159075 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -91.552 Base-Backbone interact. energy: 0.931 local terms energy: -104.845163 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -14.588 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -576.634261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733846 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.379 local terms energy: -181.669655 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -530.489947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489947 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.768 local terms energy: -169.845966 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -529.118244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.118244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.118244 (E_RNA) where: Base-Base interactions energy: -361.579 where: short stacking energy: -163.260 Base-Backbone interact. energy: 0.950 local terms energy: -168.490197 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -519.985287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.985287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142914 (E_RNA) where: Base-Base interactions energy: -346.522 where: short stacking energy: -166.352 Base-Backbone interact. energy: -2.207 local terms energy: -171.414257 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.537 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -497.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.678515 (E_RNA) where: Base-Base interactions energy: -326.250 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.093 local terms energy: -171.336164 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -46.725 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -451.650325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.650325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.854753 (E_RNA) where: Base-Base interactions energy: -295.994 where: short stacking energy: -124.735 Base-Backbone interact. energy: -1.003 local terms energy: -154.858456 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -33.994 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -430.975028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.975028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.111943 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.578 local terms energy: -148.513420 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -33.694 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -368.469365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.469365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605585 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -106.289 Base-Backbone interact. energy: 0.175 local terms energy: -129.504891 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -27.473 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -353.759276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.865362 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.702 local terms energy: -128.628768 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -22.444 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -292.781482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.046886 (E_RNA) where: Base-Base interactions energy: -171.670 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.410 local terms energy: -120.966508 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -10.385 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -563.554974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558335 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -169.424 Base-Backbone interact. energy: -1.054 local terms energy: -174.672220 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.791 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: 370 Temperature: 0.950000 Total energy: -546.554423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.559911 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -164.174 Base-Backbone interact. energy: 0.034 local terms energy: -172.946277 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -44.269 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -524.699775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763589 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.048 local terms energy: -170.032656 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -46.549 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: 370 Temperature: 1.050000 Total energy: -490.195746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.195746 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.138 local terms energy: -163.411209 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -499.314311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347914 (E_RNA) where: Base-Base interactions energy: -327.925 where: short stacking energy: -166.264 Base-Backbone interact. energy: -1.248 local terms energy: -170.175308 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.236 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -466.286916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368891 (E_RNA) where: Base-Base interactions energy: -304.218 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.223 local terms energy: -161.927907 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -41.239 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -390.647492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.788016 (E_RNA) where: Base-Base interactions energy: -252.006 where: short stacking energy: -130.779 Base-Backbone interact. energy: 0.607 local terms energy: -139.388472 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -32.490 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: 370 Temperature: 1.250000 Total energy: -410.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.725448 (E_RNA) where: Base-Base interactions energy: -284.285 where: short stacking energy: -127.761 Base-Backbone interact. energy: 0.158 local terms energy: -126.598434 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.461 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -342.132292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.278109 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.523 local terms energy: -135.873368 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -20.834 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: 370 Temperature: 1.350000 Total energy: -305.471227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.471227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.471227 (E_RNA) where: Base-Base interactions energy: -190.418 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.554 local terms energy: -114.499753 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -576.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382197 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -175.916 Base-Backbone interact. energy: 1.068 local terms energy: -173.730517 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -49.864 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -549.200840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287235 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -171.108 Base-Backbone interact. energy: -1.054 local terms energy: -166.384854 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -53.357 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -524.929829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982230 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -156.467 Base-Backbone interact. energy: -1.392 local terms energy: -180.152039 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.685 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -503.406596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462032 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.668 local terms energy: -159.142332 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -43.284 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -484.501557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.501557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511926 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -150.383 Base-Backbone interact. energy: 0.801 local terms energy: -156.430501 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -40.527 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -448.721572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.763426 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.666 local terms energy: -152.588009 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -45.081 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -416.539155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.777252 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -133.794 Base-Backbone interact. energy: 0.072 local terms energy: -146.176249 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -35.857 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: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -314.870872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.870872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195818 (E_RNA) where: Base-Base interactions energy: -183.298 where: short stacking energy: -97.806 Base-Backbone interact. energy: 0.838 local terms energy: -132.735906 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.995 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -400.765880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853691 (E_RNA) where: Base-Base interactions energy: -262.386 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.443 local terms energy: -138.024394 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -29.986 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -308.618311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.618311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.748965 (E_RNA) where: Base-Base interactions energy: -187.955 where: short stacking energy: -104.745 Base-Backbone interact. energy: -1.090 local terms energy: -119.703936 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -22.035 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -582.027956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287669 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.839 local terms energy: -183.234334 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -54.919 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -553.946349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.016940 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.038 local terms energy: -183.669297 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.437 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -517.839426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.839426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847766 (E_RNA) where: Base-Base interactions energy: -338.979 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.846 local terms energy: -178.022378 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -44.088 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -495.864878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.864878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923135 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.639 local terms energy: -153.142814 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.934 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -485.561127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.561127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580373 (E_RNA) where: Base-Base interactions energy: -323.606 where: short stacking energy: -156.785 Base-Backbone interact. energy: 1.157 local terms energy: -163.131206 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -44.882 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -465.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.228841 (E_RNA) where: Base-Base interactions energy: -318.099 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.275 local terms energy: -146.855054 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -38.616 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -409.041855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.041855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.078863 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.593 local terms energy: -133.915935 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.805 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -335.823524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.823524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.304272 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.230 local terms energy: -139.816979 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -25.056 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -345.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.531340 (E_RNA) where: Base-Base interactions energy: -217.253 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.259 local terms energy: -128.019239 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -23.366 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -312.384363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.384363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.439928 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.711 local terms energy: -92.886488 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -10.270 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -587.961875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187983 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -175.978 Base-Backbone interact. energy: 1.026 local terms energy: -188.956373 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -54.277 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -555.631628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671383 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.138 local terms energy: -165.550072 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -47.183 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -527.365374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.478964 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.207 local terms energy: -163.302730 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.451 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -498.152241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399233 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.037 local terms energy: -160.562114 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -40.496 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -477.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.719482 (E_RNA) where: Base-Base interactions energy: -318.115 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.291 local terms energy: -159.313456 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -42.574 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -476.436941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.436941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436941 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.265 local terms energy: -156.377359 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -394.201470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.227632 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.301 local terms energy: -138.904114 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -28.007 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: 373 Temperature: 1.250000 Total energy: -352.954845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982558 (E_RNA) where: Base-Base interactions energy: -218.811 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.245 local terms energy: -133.927170 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -16.275 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -312.338648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.338648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.448178 (E_RNA) where: Base-Base interactions energy: -197.148 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.132 local terms energy: -115.167985 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -15.252 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -298.740420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.740420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797678 (E_RNA) where: Base-Base interactions energy: -199.569 where: short stacking energy: -79.015 Base-Backbone interact. energy: -0.849 local terms energy: -98.379857 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -6.221 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -584.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434054 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -175.938 Base-Backbone interact. energy: 0.090 local terms energy: -180.751397 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -53.608 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -547.245255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267900 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.872 local terms energy: -173.192318 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.256 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: 374 Temperature: 1.000000 Total energy: -516.281018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309249 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.278 local terms energy: -165.475413 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.839 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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -486.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739524 (E_RNA) where: Base-Base interactions energy: -318.716 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.019 local terms energy: -168.003934 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -42.703 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -503.709769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.709769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.717330 (E_RNA) where: Base-Base interactions energy: -336.555 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.055 local terms energy: -167.107194 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -44.847 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -459.518848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.518848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.941225 (E_RNA) where: Base-Base interactions energy: -298.569 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.364 local terms energy: -161.008303 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -41.435 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -373.317843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.317843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.417689 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -105.491 Base-Backbone interact. energy: 0.616 local terms energy: -141.111620 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -24.541 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -374.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.601050 (E_RNA) where: Base-Base interactions energy: -241.275 where: short stacking energy: -116.530 Base-Backbone interact. energy: 1.070 local terms energy: -134.396702 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -27.137 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -310.926984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.926984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992282 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.628 local terms energy: -126.674753 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -13.626 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -302.547677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.547677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634063 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -87.798 Base-Backbone interact. energy: -1.526 local terms energy: -105.631529 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -5.418 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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -576.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023598 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -170.648 Base-Backbone interact. energy: -1.228 local terms energy: -189.479546 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -53.008 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: 375 Temperature: 0.950000 Total energy: -548.790156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811346 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.171 local terms energy: -174.796112 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.725 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -513.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506387 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.224 local terms energy: -172.399823 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -46.869 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: 375 Temperature: 1.050000 Total energy: -507.135477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175727 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.145 local terms energy: -169.635531 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.427 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -489.998801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.998801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043264 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.085 local terms energy: -153.071604 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -37.039 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: 375 Temperature: 1.150000 Total energy: -423.355508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.355508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.648314 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -124.160 Base-Backbone interact. energy: -0.279 local terms energy: -144.272334 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -26.937 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -364.214121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.214121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.303353 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.230 local terms energy: -129.998588 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -21.934 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: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -333.973888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.973888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.008865 (E_RNA) where: Base-Base interactions energy: -199.220 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.251 local terms energy: -134.538766 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -20.657 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -363.990466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.067236 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.489 local terms energy: -126.585428 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -21.559 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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -323.658021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.658021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993724 (E_RNA) where: Base-Base interactions energy: -210.739 where: short stacking energy: -103.800 Base-Backbone interact. energy: 0.293 local terms energy: -113.547790 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -17.947 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -556.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946929 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -172.809 Base-Backbone interact. energy: 0.597 local terms energy: -178.167690 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.908 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -556.782457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823280 (E_RNA) where: Base-Base interactions energy: -368.367 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.534 local terms energy: -187.921696 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -53.688 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -519.407568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522344 (E_RNA) where: Base-Base interactions energy: -338.203 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.116 local terms energy: -181.203898 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.115 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -501.218267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.315873 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.277 local terms energy: -171.974301 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -45.542 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -484.258008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380830 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.890 local terms energy: -164.722517 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.469 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: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -428.673271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.673271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726461 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.415 local terms energy: -150.301898 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -32.065 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -343.868004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.868004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950422 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -94.631 Base-Backbone interact. energy: -0.560 local terms energy: -133.573766 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -23.103 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -338.123263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248463 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.313 local terms energy: -133.971509 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -20.933 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -380.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.347633 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -104.794 Base-Backbone interact. energy: 4.473 local terms energy: -144.060523 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -27.047 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -334.638875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.638875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.727410 (E_RNA) where: Base-Base interactions energy: -213.164 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.326 local terms energy: -121.236781 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -17.456 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -539.907482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.907482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907482 (E_RNA) where: Base-Base interactions energy: -349.813 where: short stacking energy: -158.233 Base-Backbone interact. energy: 1.191 local terms energy: -191.285746 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -553.103561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.103561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119496 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.294 local terms energy: -175.360368 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.022 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: 377 Temperature: 1.000000 Total energy: -529.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202645 (E_RNA) where: Base-Base interactions energy: -359.765 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.353 local terms energy: -169.083905 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.996 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -504.554594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.580850 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -170.797 Base-Backbone interact. energy: 0.483 local terms energy: -168.319563 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -42.127 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -484.162809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.478878 (E_RNA) where: Base-Base interactions energy: -304.415 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.331 local terms energy: -179.733040 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -48.155 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -450.101761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.101761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.142035 (E_RNA) where: Base-Base interactions energy: -315.701 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.394 local terms energy: -134.046425 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -35.873 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -377.112246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.112246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.473049 (E_RNA) where: Base-Base interactions energy: -227.256 where: short stacking energy: -111.492 Base-Backbone interact. energy: -1.144 local terms energy: -149.073557 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -30.753 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: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -410.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.707720 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.119 local terms energy: -150.148735 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.546 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: 377 Temperature: 1.300000 Total energy: -306.249569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.249569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.269491 (E_RNA) where: Base-Base interactions energy: -181.472 where: short stacking energy: -84.847 Base-Backbone interact. energy: -1.049 local terms energy: -123.747931 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -9.847 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -338.378815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.378815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401248 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.340 local terms energy: -132.284430 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -21.876 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -553.521442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546742 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.621 local terms energy: -177.557244 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.377 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: 378 Temperature: 0.950000 Total energy: -542.115749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134067 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -170.601 Base-Backbone interact. energy: -1.366 local terms energy: -171.349930 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.021 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: 378 Temperature: 1.000000 Total energy: -517.584651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.598138 (E_RNA) where: Base-Base interactions energy: -342.880 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.009 local terms energy: -174.708477 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -51.294 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -495.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695281 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.097 local terms energy: -167.614196 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -46.765 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -476.421907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570536 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.284 local terms energy: -165.997964 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -44.101 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -439.813031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.820140 (E_RNA) where: Base-Base interactions energy: -296.269 where: short stacking energy: -138.253 Base-Backbone interact. energy: 1.026 local terms energy: -144.576600 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -34.659 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -434.301676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.301676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.375514 (E_RNA) where: Base-Base interactions energy: -273.407 where: short stacking energy: -133.718 Base-Backbone interact. energy: -1.591 local terms energy: -159.377653 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -41.425 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -336.500890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.500890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538507 (E_RNA) where: Base-Base interactions energy: -215.673 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.129 local terms energy: -120.736617 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -21.424 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: 378 Temperature: 1.300000 Total energy: -322.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.449353 (E_RNA) where: Base-Base interactions energy: -212.129 where: short stacking energy: -97.881 Base-Backbone interact. energy: 0.404 local terms energy: -111.725082 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -18.558 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: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -288.151249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.151249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.186981 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -70.311 Base-Backbone interact. energy: -1.639 local terms energy: -105.753594 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -8.294 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -552.457076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480775 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.833 local terms energy: -174.816092 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -44.827 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -543.207129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367499 (E_RNA) where: Base-Base interactions energy: -362.436 where: short stacking energy: -187.987 Base-Backbone interact. energy: -0.553 local terms energy: -180.377960 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -52.943 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -548.871218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873811 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -165.770 Base-Backbone interact. energy: -1.077 local terms energy: -180.663799 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -48.971 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -502.817680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874498 (E_RNA) where: Base-Base interactions energy: -332.278 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.332 local terms energy: -170.263713 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -39.313 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -456.385116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.385116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.583267 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -149.998 Base-Backbone interact. energy: 3.223 local terms energy: -156.604120 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.336 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -434.446262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.490843 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -132.260 Base-Backbone interact. energy: 1.265 local terms energy: -158.204919 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -37.246 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -386.405345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.405345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.446135 (E_RNA) where: Base-Base interactions energy: -255.067 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.461 local terms energy: -130.918845 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -21.542 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -362.238216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.238216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.426756 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.996 local terms energy: -139.957824 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -22.667 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -331.817425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.817425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.829388 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -110.764 Base-Backbone interact. energy: -0.162 local terms energy: -118.977989 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -25.681 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -288.452544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.452544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857711 (E_RNA) where: Base-Base interactions energy: -178.525 where: short stacking energy: -90.477 Base-Backbone interact. energy: 0.131 local terms energy: -110.464377 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -11.371 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -548.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.867770 (E_RNA) where: Base-Base interactions energy: -360.681 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.872 local terms energy: -187.314906 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -54.589 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -546.346376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397454 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.235 local terms energy: -182.242320 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.650 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -553.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787754 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.398 local terms energy: -173.391389 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.804 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -486.048951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124302 (E_RNA) where: Base-Base interactions energy: -319.246 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.465 local terms energy: -166.413154 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -40.720 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -450.248574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723739 (E_RNA) where: Base-Base interactions energy: -295.866 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.100 local terms energy: -154.758423 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -39.968 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -444.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.687652 (E_RNA) where: Base-Base interactions energy: -284.303 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.633 local terms energy: -159.751403 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.333 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -386.575707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.575707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880666 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -128.384 Base-Backbone interact. energy: -0.387 local terms energy: -126.032840 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -29.599 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -369.323717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.323717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.521108 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -112.439 Base-Backbone interact. energy: 1.648 local terms energy: -149.915870 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -24.243 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -322.916105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.092733 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.975 local terms energy: -126.406650 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -12.994 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -299.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.772624 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.178 local terms energy: -106.218376 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -16.775 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -535.069551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.069551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076581 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.309 local terms energy: -186.896609 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -48.423 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -571.360313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439104 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.271 local terms energy: -175.378910 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -55.712 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -532.093075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208613 (E_RNA) where: Base-Base interactions energy: -356.625 where: short stacking energy: -157.207 Base-Backbone interact. energy: 0.562 local terms energy: -176.145402 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -46.625 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -510.163841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.163841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313868 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -139.164 Base-Backbone interact. energy: -1.196 local terms energy: -172.010200 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.905 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -466.107547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.107547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.139368 (E_RNA) where: Base-Base interactions energy: -313.236 where: short stacking energy: -146.124 Base-Backbone interact. energy: 3.309 local terms energy: -156.212339 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.337 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -455.893346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.893346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.139859 (E_RNA) where: Base-Base interactions energy: -310.824 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.222 local terms energy: -145.094362 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.711 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: 381 Temperature: 1.200000 Total energy: -410.573738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.573738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828791 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.262 local terms energy: -150.825814 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -30.734 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -417.261323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.261323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.448959 (E_RNA) where: Base-Base interactions energy: -267.686 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.833 local terms energy: -148.929622 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -34.854 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: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -326.751323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.751323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.825621 (E_RNA) where: Base-Base interactions energy: -219.679 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.586 local terms energy: -106.560225 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -15.991 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -341.209735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.209735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.273425 (E_RNA) where: Base-Base interactions energy: -214.434 where: short stacking energy: -106.063 Base-Backbone interact. energy: -0.207 local terms energy: -126.632711 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -29.274 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -583.158656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.158656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.163220 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -176.021 Base-Backbone interact. energy: -0.341 local terms energy: -195.043994 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -57.518 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: 382 Temperature: 0.950000 Total energy: -528.465194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.465194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.577125 (E_RNA) where: Base-Base interactions energy: -350.088 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.145 local terms energy: -178.344443 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.722 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -553.264178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304637 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.282 local terms energy: -178.165890 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.149 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -510.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.193723 (E_RNA) where: Base-Base interactions energy: -344.176 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.040 local terms energy: -165.977712 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -44.211 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -478.380038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427966 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.732 local terms energy: -146.552470 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -34.278 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -452.715606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.715606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.876774 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.272 local terms energy: -150.707345 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -38.645 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: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -417.770579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.770579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.942681 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.615 local terms energy: -140.112315 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -31.876 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: 382 Temperature: 1.250000 Total energy: -404.323657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.323657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483471 (E_RNA) where: Base-Base interactions energy: -268.442 where: short stacking energy: -127.800 Base-Backbone interact. energy: 0.241 local terms energy: -136.282372 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -28.869 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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -323.615018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.970518 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.364 local terms energy: -116.678609 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -23.341 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -325.724423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.724423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757627 (E_RNA) where: Base-Base interactions energy: -200.702 where: short stacking energy: -90.097 Base-Backbone interact. energy: 0.980 local terms energy: -126.035874 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -18.404 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -576.292220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566183 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.466 local terms energy: -177.039969 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -47.158 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: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -558.120463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170215 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.392 local terms energy: -183.926942 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -50.593 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -519.613427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.613427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842968 (E_RNA) where: Base-Base interactions energy: -353.006 where: short stacking energy: -177.029 Base-Backbone interact. energy: -0.232 local terms energy: -166.604881 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.820 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -514.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.513685 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.013 local terms energy: -179.979948 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -53.314 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -446.066218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.066218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181030 (E_RNA) where: Base-Base interactions energy: -291.346 where: short stacking energy: -142.598 Base-Backbone interact. energy: 1.233 local terms energy: -156.068574 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.999 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -469.390328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.390328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.489274 (E_RNA) where: Base-Base interactions energy: -329.015 where: short stacking energy: -154.502 Base-Backbone interact. energy: -1.578 local terms energy: -138.895533 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -38.726 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -397.296683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.373427 (E_RNA) where: Base-Base interactions energy: -237.537 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.180 local terms energy: -159.656718 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -27.964 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -399.744823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.744823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.012215 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.842 local terms energy: -132.219382 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -31.533 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -329.144474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.144474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.207182 (E_RNA) where: Base-Base interactions energy: -214.178 where: short stacking energy: -103.788 Base-Backbone interact. energy: 0.010 local terms energy: -115.039611 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -20.859 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: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -341.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.365608 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.372 local terms energy: -127.506562 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -22.221 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -578.993224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057845 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.240 local terms energy: -184.349885 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -55.277 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -553.014407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028169 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -178.195 Base-Backbone interact. energy: -0.172 local terms energy: -170.967976 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.036 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: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -537.880992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.880992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938207 (E_RNA) where: Base-Base interactions energy: -357.736 where: short stacking energy: -165.889 Base-Backbone interact. energy: 0.048 local terms energy: -180.250242 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -44.333 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: 384 Temperature: 1.050000 Total energy: -517.058340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118552 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -176.587 Base-Backbone interact. energy: 0.177 local terms energy: -174.588204 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.200 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -467.349362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.349362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.352914 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.509 local terms energy: -156.899737 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -39.651 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: 384 Temperature: 1.150000 Total energy: -443.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.450208 (E_RNA) where: Base-Base interactions energy: -285.497 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.920 local terms energy: -157.032360 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -437.521559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.846974 (E_RNA) where: Base-Base interactions energy: -300.181 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.105 local terms energy: -137.560596 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -41.655 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -361.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.110475 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -103.298 Base-Backbone interact. energy: 0.738 local terms energy: -130.146400 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -25.364 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -358.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149416 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.669 local terms energy: -132.751111 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -23.795 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -299.995978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.048213 (E_RNA) where: Base-Base interactions energy: -187.465 where: short stacking energy: -96.760 Base-Backbone interact. energy: -0.319 local terms energy: -112.264904 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -15.478 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -583.260656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.260656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268201 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.148 local terms energy: -184.586055 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.771 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: 385 Temperature: 0.950000 Total energy: -561.351112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630004 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.291 local terms energy: -177.986080 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.831 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -506.842076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.842076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.956467 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.350 local terms energy: -167.328268 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -45.417 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -512.882181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.882181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.201741 (E_RNA) where: Base-Base interactions energy: -337.078 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.457 local terms energy: -175.666754 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -48.375 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -504.842188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.878181 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.213 local terms energy: -165.940309 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -46.603 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -425.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.389196 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -125.654 Base-Backbone interact. energy: -1.600 local terms energy: -140.540956 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.550 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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -416.235658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.235658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.236956 (E_RNA) where: Base-Base interactions energy: -282.816 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.159 local terms energy: -133.261856 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -33.023 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -410.301616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.434989 (E_RNA) where: Base-Base interactions energy: -270.912 where: short stacking energy: -135.104 Base-Backbone interact. energy: 0.895 local terms energy: -140.418583 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -35.258 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -347.643156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724475 (E_RNA) where: Base-Base interactions energy: -209.985 where: short stacking energy: -111.303 Base-Backbone interact. energy: 2.173 local terms energy: -139.912269 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -18.940 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: 385 Temperature: 1.350000 Total energy: -327.813452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.830724 (E_RNA) where: Base-Base interactions energy: -204.323 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.314 local terms energy: -123.193667 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.875 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -573.794676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143782 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -178.414 Base-Backbone interact. energy: -1.404 local terms energy: -183.218018 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.999 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -569.348534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.348534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406295 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.189 local terms energy: -182.322802 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.671 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: 386 Temperature: 1.000000 Total energy: -516.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.034249 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.580 local terms energy: -165.147484 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -44.813 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -499.236243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.236243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.246680 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.044 local terms energy: -170.137841 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.432 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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -461.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.344092 (E_RNA) where: Base-Base interactions energy: -305.653 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.585 local terms energy: -155.105680 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -40.771 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: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -442.239685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.462576 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.056 local terms energy: -148.523573 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -35.823 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -430.067730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.114757 (E_RNA) where: Base-Base interactions energy: -286.254 where: short stacking energy: -120.885 Base-Backbone interact. energy: 0.381 local terms energy: -144.242258 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -30.537 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -353.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144242 (E_RNA) where: Base-Base interactions energy: -222.906 where: short stacking energy: -93.763 Base-Backbone interact. energy: 1.661 local terms energy: -131.899655 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -25.017 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -324.834717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.904600 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.045 local terms energy: -126.211669 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -20.300 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -319.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.052545 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.182 local terms energy: -111.526020 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -25.264 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -565.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280801 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -173.131 Base-Backbone interact. energy: 0.392 local terms energy: -177.145465 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -48.121 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: 387 Temperature: 0.950000 Total energy: -551.701667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720637 (E_RNA) where: Base-Base interactions energy: -374.870 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.245 local terms energy: -176.604902 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.664 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -526.415509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.511519 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.856 local terms energy: -186.660916 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -53.494 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -514.479443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.479443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.534391 (E_RNA) where: Base-Base interactions energy: -344.456 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.209 local terms energy: -169.869341 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.578 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -468.498457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.498457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.534117 (E_RNA) where: Base-Base interactions energy: -315.702 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.289 local terms energy: -152.543296 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -33.917 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -460.431092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.572523 (E_RNA) where: Base-Base interactions energy: -309.902 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.728 local terms energy: -149.942564 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -39.599 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -424.915458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.915458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.058802 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.184 local terms energy: -136.716414 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -35.479 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -353.819871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.819871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.169860 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -110.677 Base-Backbone interact. energy: -1.191 local terms energy: -130.901829 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -27.718 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -345.516706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.516706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.933561 (E_RNA) where: Base-Base interactions energy: -217.839 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.220 local terms energy: -127.874590 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -19.922 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -332.883222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.883222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054505 (E_RNA) where: Base-Base interactions energy: -201.618 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.966 local terms energy: -130.469954 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -21.244 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -573.098049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098049 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -172.843 Base-Backbone interact. energy: 2.801 local terms energy: -183.671210 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -554.236957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275276 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.844 local terms energy: -183.145757 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.386 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -548.296421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.422386 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -176.986 Base-Backbone interact. energy: 0.031 local terms energy: -188.321341 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -58.099 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -515.036507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.036507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156552 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.032 local terms energy: -186.906336 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.315 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: -465.088648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.088648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122809 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.977 local terms energy: -147.754098 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -36.498 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -426.350930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.402143 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.218 local terms energy: -154.595061 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.023 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -430.664807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.664807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.701502 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.505 local terms energy: -145.328460 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -35.252 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: 388 Temperature: 1.250000 Total energy: -355.542010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.542010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.785064 (E_RNA) where: Base-Base interactions energy: -218.158 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.913 local terms energy: -136.714182 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -24.594 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -329.476238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.580770 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -100.310 Base-Backbone interact. energy: 1.027 local terms energy: -123.032162 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -21.929 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -344.678418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.678418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751827 (E_RNA) where: Base-Base interactions energy: -224.436 where: short stacking energy: -91.469 Base-Backbone interact. energy: -1.398 local terms energy: -118.917786 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -13.467 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -593.920982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920982 (E_RNA) where: Base-Base interactions energy: -402.371 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.250 local terms energy: -191.300735 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -53.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -559.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677617 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.907 local terms energy: -183.932015 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -50.967 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -548.661772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765568 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.413 local terms energy: -186.340251 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -54.168 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: 389 Temperature: 1.050000 Total energy: -503.814765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.814765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.004870 (E_RNA) where: Base-Base interactions energy: -332.825 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.293 local terms energy: -170.887032 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -52.435 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -464.080532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.080532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.103616 (E_RNA) where: Base-Base interactions energy: -295.534 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.590 local terms energy: -167.979326 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -41.109 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: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -442.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.177195 (E_RNA) where: Base-Base interactions energy: -290.896 where: short stacking energy: -138.113 Base-Backbone interact. energy: 1.773 local terms energy: -154.054228 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -34.097 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -435.145037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.145037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376433 (E_RNA) where: Base-Base interactions energy: -289.052 where: short stacking energy: -145.520 Base-Backbone interact. energy: 0.937 local terms energy: -147.261279 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -38.826 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: 389 Temperature: 1.250000 Total energy: -325.396510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.396510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.425386 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.548 local terms energy: -120.144058 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -23.699 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: 389 Temperature: 1.300000 Total energy: -338.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440615 (E_RNA) where: Base-Base interactions energy: -229.593 where: short stacking energy: -99.969 Base-Backbone interact. energy: 2.254 local terms energy: -111.101531 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -13.963 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -341.109523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.109523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235804 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -103.399 Base-Backbone interact. energy: 1.399 local terms energy: -115.864971 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -20.238 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -585.730969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753707 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -178.348 Base-Backbone interact. energy: -2.256 local terms energy: -176.974656 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -55.539 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -542.167576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167576 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -169.311 Base-Backbone interact. energy: 2.677 local terms energy: -178.853104 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -531.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.965132 (E_RNA) where: Base-Base interactions energy: -348.853 where: short stacking energy: -174.490 Base-Backbone interact. energy: 0.479 local terms energy: -183.591408 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -52.140 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -500.807450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.807450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807450 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.181 local terms energy: -172.083351 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -442.797100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.797100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861664 (E_RNA) where: Base-Base interactions energy: -294.764 where: short stacking energy: -137.409 Base-Backbone interact. energy: -0.004 local terms energy: -148.094204 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -32.969 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -443.542830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.542830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.584336 (E_RNA) where: Base-Base interactions energy: -287.725 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.473 local terms energy: -155.385908 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -39.279 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -438.799115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.799115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.269512 (E_RNA) where: Base-Base interactions energy: -279.234 where: short stacking energy: -131.642 Base-Backbone interact. energy: 0.308 local terms energy: -160.342636 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -41.370 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -325.036458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.036458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116339 (E_RNA) where: Base-Base interactions energy: -204.945 where: short stacking energy: -108.580 Base-Backbone interact. energy: -1.453 local terms energy: -118.718288 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -14.767 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: 390 Temperature: 1.300000 Total energy: -386.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.447552 (E_RNA) where: Base-Base interactions energy: -250.268 where: short stacking energy: -115.704 Base-Backbone interact. energy: -1.233 local terms energy: -134.947152 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -24.022 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -330.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.443039 (E_RNA) where: Base-Base interactions energy: -209.266 where: short stacking energy: -106.894 Base-Backbone interact. energy: -0.594 local terms energy: -120.583323 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -568.629059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710234 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.592 local terms energy: -182.609756 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -47.957 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -561.334867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.549282 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.196 local terms energy: -173.303560 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.429 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -534.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.463367 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.081 local terms energy: -189.640199 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.761 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -522.628592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690694 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.585 local terms energy: -173.445091 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -53.188 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: 391 Temperature: 1.100000 Total energy: -467.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.332597 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.577 local terms energy: -169.385696 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -37.341 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -440.250318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.250318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.301801 (E_RNA) where: Base-Base interactions energy: -299.037 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.572 local terms energy: -140.692979 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -33.601 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: 391 Temperature: 1.200000 Total energy: -432.855965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.855965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.038618 (E_RNA) where: Base-Base interactions energy: -287.534 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.107 local terms energy: -145.397715 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -37.467 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -393.950328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.950328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.061955 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -117.074 Base-Backbone interact. energy: -1.117 local terms energy: -142.199979 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.685 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -321.329046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.329046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.778749 (E_RNA) where: Base-Base interactions energy: -186.638 where: short stacking energy: -94.000 Base-Backbone interact. energy: 3.069 local terms energy: -138.209367 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -16.596 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -322.374121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.374121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.380233 (E_RNA) where: Base-Base interactions energy: -206.971 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.115 local terms energy: -115.294154 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -18.723 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.948797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.948797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010163 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.746 local terms energy: -176.004032 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -51.711 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -561.509877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635027 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.815 local terms energy: -184.743038 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.558 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: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -551.244221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.308953 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.435 local terms energy: -180.284386 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -52.973 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: 392 Temperature: 1.050000 Total energy: -522.766731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777071 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.008 local terms energy: -170.456149 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -53.206 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: 392 Temperature: 1.100000 Total energy: -453.001455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.001455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.152207 (E_RNA) where: Base-Base interactions energy: -294.520 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.027 local terms energy: -158.605223 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -41.022 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -467.529294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.529294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.963302 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.086 local terms energy: -162.145704 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.434 (S_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: 392 Temperature: 1.200000 Total energy: -442.073632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.546608 (E_RNA) where: Base-Base interactions energy: -281.675 where: short stacking energy: -127.887 Base-Backbone interact. energy: 0.619 local terms energy: -161.490333 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -37.958 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -367.036000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174441 (E_RNA) where: Base-Base interactions energy: -230.694 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.515 local terms energy: -135.965983 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -22.852 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -339.942540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.249131 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.115 local terms energy: -127.697080 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -17.358 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -301.638736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.638736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.646477 (E_RNA) where: Base-Base interactions energy: -189.292 where: short stacking energy: -79.283 Base-Backbone interact. energy: -0.484 local terms energy: -111.870571 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -15.787 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -577.562907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662564 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -172.813 Base-Backbone interact. energy: 0.475 local terms energy: -170.677918 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -44.892 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -556.759422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759680 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.630 local terms energy: -179.409810 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -542.860803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.921562 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.444 local terms energy: -176.713512 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -504.175968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.247395 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.132 local terms energy: -166.144976 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.060 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: 393 Temperature: 1.100000 Total energy: -438.811010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.811010 (E_RNA) where: Base-Base interactions energy: -287.835 where: short stacking energy: -145.088 Base-Backbone interact. energy: -1.023 local terms energy: -149.953484 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -445.637946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.637946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660478 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.080 local terms energy: -155.193727 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.296 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -447.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.317121 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.075 local terms energy: -144.342227 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -44.228 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -353.582623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.582623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.720521 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.405 local terms energy: -138.440450 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -35.459 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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -343.519670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.519670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777264 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -109.930 Base-Backbone interact. energy: 0.921 local terms energy: -133.018146 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -24.525 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -296.244592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.244592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.440647 (E_RNA) where: Base-Base interactions energy: -192.474 where: short stacking energy: -80.848 Base-Backbone interact. energy: -0.684 local terms energy: -103.282431 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -12.867 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -594.216170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.216170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284694 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -178.090 Base-Backbone interact. energy: -0.978 local terms energy: -177.373994 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.531 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: 394 Temperature: 0.950000 Total energy: -544.287522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359750 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.478 local terms energy: -179.704514 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.282 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -541.685416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708320 (E_RNA) where: Base-Base interactions energy: -368.114 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.125 local terms energy: -173.468739 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -48.674 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -508.381264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.381264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400426 (E_RNA) where: Base-Base interactions energy: -342.705 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.022 local terms energy: -165.673680 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.344 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -446.119739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.119739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.133066 (E_RNA) where: Base-Base interactions energy: -291.518 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.370 local terms energy: -154.245335 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -33.938 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -441.002074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.002074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.166965 (E_RNA) where: Base-Base interactions energy: -288.600 where: short stacking energy: -142.136 Base-Backbone interact. energy: 0.419 local terms energy: -152.986525 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -42.010 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: 394 Temperature: 1.200000 Total energy: -399.461492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.461492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.643999 (E_RNA) where: Base-Base interactions energy: -252.760 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.133 local terms energy: -146.751168 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -32.992 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -336.159229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.219629 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.903 local terms energy: -123.031945 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -18.974 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -347.459221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.678794 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -106.859 Base-Backbone interact. energy: 0.211 local terms energy: -125.947823 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -20.875 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: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -321.447788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.447788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530650 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -90.735 Base-Backbone interact. energy: 0.081 local terms energy: -116.214285 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -15.977 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -582.492350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682227 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.507 local terms energy: -183.768200 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -51.982 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -530.473475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.572636 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -172.363 Base-Backbone interact. energy: -1.467 local terms energy: -173.600363 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -48.797 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -531.256392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.365301 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.066 local terms energy: -167.965949 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.466 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: 395 Temperature: 1.050000 Total energy: -516.688737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688737 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.113 local terms energy: -166.647874 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -431.405233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.405233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.593070 (E_RNA) where: Base-Base interactions energy: -279.243 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.301 local terms energy: -152.049585 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -32.229 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -427.555688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.555688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.568480 (E_RNA) where: Base-Base interactions energy: -276.432 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.619 local terms energy: -150.517767 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -28.060 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -422.377260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.377260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.556540 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.315 local terms energy: -150.622085 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -32.557 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: 395 Temperature: 1.250000 Total energy: -317.867361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.867361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.020982 (E_RNA) where: Base-Base interactions energy: -209.928 where: short stacking energy: -96.498 Base-Backbone interact. energy: -0.839 local terms energy: -107.253686 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -14.849 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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -309.532740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.532740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.672819 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -91.959 Base-Backbone interact. energy: 0.898 local terms energy: -126.390132 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -17.723 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -320.395547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.395547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519438 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.485 local terms energy: -122.066462 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -20.044 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -597.107447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118832 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -178.154 Base-Backbone interact. energy: -0.931 local terms energy: -174.525987 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -53.230 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: 396 Temperature: 0.950000 Total energy: -560.195730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254946 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.193 local terms energy: -190.049781 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -52.298 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: 396 Temperature: 1.000000 Total energy: -532.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.634913 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.101 local terms energy: -176.163627 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -48.906 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -512.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.110901 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.193 local terms energy: -174.955527 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -48.265 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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -462.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809958 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.942 local terms energy: -158.732167 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -39.023 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -426.989569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.989569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.004402 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.701 local terms energy: -146.214589 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -36.410 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -422.170845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.547801 (E_RNA) where: Base-Base interactions energy: -276.573 where: short stacking energy: -136.343 Base-Backbone interact. energy: -0.164 local terms energy: -145.810764 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.681 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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -305.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.120797 (E_RNA) where: Base-Base interactions energy: -185.821 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.791 local terms energy: -119.509199 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -7.572 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -321.250610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268300 (E_RNA) where: Base-Base interactions energy: -192.721 where: short stacking energy: -95.671 Base-Backbone interact. energy: 0.391 local terms energy: -128.937909 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -24.936 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -296.838004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.838004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.915702 (E_RNA) where: Base-Base interactions energy: -179.867 where: short stacking energy: -98.840 Base-Backbone interact. energy: -1.351 local terms energy: -115.697797 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -20.210 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.013903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097567 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.230 local terms energy: -179.365164 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.355 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -545.360261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.525052 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.015 local terms energy: -175.940448 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -45.904 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: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -556.266570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330282 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -169.954 Base-Backbone interact. energy: 0.635 local terms energy: -182.598380 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -49.504 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -515.970128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.056052 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.225 local terms energy: -184.786343 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -52.583 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -502.300873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.300873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477748 (E_RNA) where: Base-Base interactions energy: -340.905 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.557 local terms energy: -161.015676 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -43.674 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -453.109956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.109956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171019 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.203 local terms energy: -161.368364 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -36.934 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -428.179604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.179604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.053640 (E_RNA) where: Base-Base interactions energy: -280.662 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.508 local terms energy: -147.884300 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -40.126 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -352.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119541 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.486 local terms energy: -128.713454 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -21.535 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -308.174354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.174354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.281332 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -88.861 Base-Backbone interact. energy: 0.374 local terms energy: -121.018556 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -19.820 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: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -303.490735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.490735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.490852 (E_RNA) where: Base-Base interactions energy: -181.707 where: short stacking energy: -86.205 Base-Backbone interact. energy: 0.289 local terms energy: -122.072031 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -585.045349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133974 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.337 local terms energy: -183.729344 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -54.423 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -542.795632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.795632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795632 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.458 local terms energy: -169.188334 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -525.805395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.805395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943809 (E_RNA) where: Base-Base interactions energy: -346.075 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.489 local terms energy: -179.379344 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -51.027 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -548.234831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264381 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -159.212 Base-Backbone interact. energy: -1.000 local terms energy: -165.502138 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.702 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -522.768562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.768562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077489 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -167.295 Base-Backbone interact. energy: 0.524 local terms energy: -151.726769 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -44.409 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -436.524016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.524016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.560105 (E_RNA) where: Base-Base interactions energy: -291.760 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.008 local terms energy: -144.808194 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.541 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: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -418.412456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.412456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.641877 (E_RNA) where: Base-Base interactions energy: -271.525 where: short stacking energy: -126.705 Base-Backbone interact. energy: -0.240 local terms energy: -146.876170 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -36.126 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: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -373.135344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.135344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300188 (E_RNA) where: Base-Base interactions energy: -236.871 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.480 local terms energy: -135.949692 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -25.427 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: 398 Temperature: 1.300000 Total energy: -341.554501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820774 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.336 local terms energy: -123.129759 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -19.815 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -339.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.439422 (E_RNA) where: Base-Base interactions energy: -221.863 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.067 local terms energy: -117.509661 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -23.925 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -578.682918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747579 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.471 local terms energy: -184.528588 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -52.412 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: 399 Temperature: 0.950000 Total energy: -538.469753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558471 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -161.010 Base-Backbone interact. energy: 0.881 local terms energy: -178.483190 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -44.813 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -527.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666060 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.709 local terms energy: -178.604212 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.393 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -546.780246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795267 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.330 local terms energy: -168.820491 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.988 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -503.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234011 (E_RNA) where: Base-Base interactions energy: -337.968 where: short stacking energy: -161.978 Base-Backbone interact. energy: 0.076 local terms energy: -165.342323 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.827 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: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -446.069456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.144085 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -129.204 Base-Backbone interact. energy: 1.236 local terms energy: -159.569197 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -36.132 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -425.286761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.286761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.402856 (E_RNA) where: Base-Base interactions energy: -270.660 where: short stacking energy: -124.475 Base-Backbone interact. energy: -0.422 local terms energy: -154.320618 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -35.188 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: 399 Temperature: 1.250000 Total energy: -366.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.412317 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -113.984 Base-Backbone interact. energy: 2.091 local terms energy: -130.924794 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.805 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: 399 Temperature: 1.300000 Total energy: -335.240732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.240732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.396911 (E_RNA) where: Base-Base interactions energy: -211.264 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.443 local terms energy: -123.690212 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -14.553 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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -313.814576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.047226 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.407 local terms energy: -113.144387 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -14.235 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -589.969082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.985006 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.962 local terms energy: -179.138942 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -52.793 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -553.621861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641243 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -173.419 Base-Backbone interact. energy: 0.923 local terms energy: -174.967352 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.790 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -555.074315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335474 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -167.866 Base-Backbone interact. energy: 0.658 local terms energy: -172.867210 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -44.580 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -519.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.775943 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.370 local terms energy: -177.716844 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -46.614 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -512.083797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083797 (E_RNA) where: Base-Base interactions energy: -345.867 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.047 local terms energy: -166.170278 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -424.048069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.048069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.058745 (E_RNA) where: Base-Base interactions energy: -283.527 where: short stacking energy: -134.721 Base-Backbone interact. energy: 0.488 local terms energy: -141.020444 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -37.666 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -454.970427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.138178 (E_RNA) where: Base-Base interactions energy: -293.134 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.461 local terms energy: -161.543133 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -35.739 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -371.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631071 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -104.020 Base-Backbone interact. energy: -1.717 local terms energy: -135.580813 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -27.726 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -317.114606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.114606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.114606 (E_RNA) where: Base-Base interactions energy: -190.237 where: short stacking energy: -93.105 Base-Backbone interact. energy: 0.665 local terms energy: -127.542978 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -323.164243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.522003 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.769 local terms energy: -127.446138 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -24.426 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -573.995037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041886 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.275 local terms energy: -173.076461 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -51.312 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: 401 Temperature: 0.950000 Total energy: -559.219872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273474 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -160.956 Base-Backbone interact. energy: -1.236 local terms energy: -170.347427 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -44.631 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: 401 Temperature: 1.000000 Total energy: -536.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.341268 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.311 local terms energy: -177.482642 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -50.976 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -518.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.182217 (E_RNA) where: Base-Base interactions energy: -348.992 where: short stacking energy: -167.208 Base-Backbone interact. energy: -2.464 local terms energy: -166.726013 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -470.440249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.448269 (E_RNA) where: Base-Base interactions energy: -320.254 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.222 local terms energy: -149.971497 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -40.272 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -442.139472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.139472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.187604 (E_RNA) where: Base-Base interactions energy: -295.674 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.121 local terms energy: -146.393065 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.780 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -437.235713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.235713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.452621 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.740 local terms energy: -154.493863 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -41.521 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -387.542752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606519 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -115.176 Base-Backbone interact. energy: 1.721 local terms energy: -137.655867 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -26.999 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: 401 Temperature: 1.300000 Total energy: -319.610413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.610413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.727519 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -103.488 Base-Backbone interact. energy: 0.070 local terms energy: -121.204405 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -18.738 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -288.489100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.491760 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -93.134 Base-Backbone interact. energy: 0.039 local terms energy: -108.135410 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -10.113 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -578.137662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194970 (E_RNA) where: Base-Base interactions energy: -394.206 where: short stacking energy: -187.296 Base-Backbone interact. energy: -0.188 local terms energy: -183.801575 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -53.738 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -561.277862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.277862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441163 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.463 local terms energy: -171.961327 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -45.337 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -533.519383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538078 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.262 local terms energy: -168.055511 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -44.229 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -538.104705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.163055 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.883 local terms energy: -168.974885 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -50.937 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -454.237405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.237405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.293050 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.413 local terms energy: -153.094967 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -33.155 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: 402 Temperature: 1.150000 Total energy: -478.276821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.276821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.305364 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.220 local terms energy: -162.810394 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -46.934 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -430.733474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.733474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.916220 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.893 local terms energy: -160.836975 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.638 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -346.789620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.825053 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -103.842 Base-Backbone interact. energy: 1.231 local terms energy: -117.281967 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.264 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: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -320.049057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.049057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.093236 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.474 local terms energy: -127.700446 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -15.427 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: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -307.047810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.047810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.112344 (E_RNA) where: Base-Base interactions energy: -204.910 where: short stacking energy: -97.893 Base-Backbone interact. energy: 0.392 local terms energy: -102.595210 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -12.925 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -582.379452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459460 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.305 local terms energy: -188.292834 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -57.691 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -545.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.901612 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.253 local terms energy: -167.420376 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -49.335 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -552.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325406 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.184 local terms energy: -183.412893 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.792 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -542.897053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898576 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -165.409 Base-Backbone interact. energy: 0.933 local terms energy: -163.749690 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -46.941 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -462.715270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.797435 (E_RNA) where: Base-Base interactions energy: -301.000 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.208 local terms energy: -161.589536 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -41.200 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -495.526943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.526943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.625138 (E_RNA) where: Base-Base interactions energy: -324.607 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.052 local terms energy: -170.965871 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.876 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -442.238095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.238095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.268036 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.208 local terms energy: -137.964331 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -40.071 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -335.092113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092113 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.389 local terms energy: -118.553229 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -27.173 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -328.984177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.984177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.057159 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.383 local terms energy: -119.236301 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -17.133 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -321.287757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.287757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.466010 (E_RNA) where: Base-Base interactions energy: -195.563 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.416 local terms energy: -125.487653 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -12.442 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -575.021598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068704 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -182.312 Base-Backbone interact. energy: -0.887 local terms energy: -167.369396 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.038 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: 404 Temperature: 0.950000 Total energy: -553.729818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790111 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.296 local terms energy: -176.843654 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.003 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: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -536.887767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935847 (E_RNA) where: Base-Base interactions energy: -356.246 where: short stacking energy: -159.773 Base-Backbone interact. energy: -1.361 local terms energy: -179.328804 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.606 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: 404 Temperature: 1.050000 Total energy: -547.498390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634135 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -162.634 Base-Backbone interact. energy: 0.920 local terms energy: -178.390793 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -52.229 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: 404 Temperature: 1.100000 Total energy: -495.317834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.344888 (E_RNA) where: Base-Base interactions energy: -324.641 where: short stacking energy: -155.290 Base-Backbone interact. energy: 0.040 local terms energy: -170.744040 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.696 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -455.321226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375946 (E_RNA) where: Base-Base interactions energy: -296.233 where: short stacking energy: -146.357 Base-Backbone interact. energy: 0.048 local terms energy: -159.191221 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -39.266 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -434.751557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.788259 (E_RNA) where: Base-Base interactions energy: -288.747 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.157 local terms energy: -145.884325 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -34.582 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: 404 Temperature: 1.250000 Total energy: -319.491850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.491850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.958869 (E_RNA) where: Base-Base interactions energy: -202.851 where: short stacking energy: -94.921 Base-Backbone interact. energy: 0.201 local terms energy: -117.308547 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -13.142 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -329.662061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.783594 (E_RNA) where: Base-Base interactions energy: -199.973 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.319 local terms energy: -129.491552 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -12.906 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -310.496114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.512461 (E_RNA) where: Base-Base interactions energy: -189.796 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.850 local terms energy: -119.866646 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.834 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -574.975788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082242 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -176.242 Base-Backbone interact. energy: -0.338 local terms energy: -176.114152 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -53.295 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -558.685647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771919 (E_RNA) where: Base-Base interactions energy: -370.997 where: short stacking energy: -158.407 Base-Backbone interact. energy: -1.543 local terms energy: -186.232788 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.465 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -535.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795738 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -160.131 Base-Backbone interact. energy: -1.200 local terms energy: -174.302559 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -41.826 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: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -541.552462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.720037 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.455 local terms energy: -168.371563 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.305 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -471.321667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.342442 (E_RNA) where: Base-Base interactions energy: -313.754 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.129 local terms energy: -157.459192 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.115 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: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -443.538053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.538053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741857 (E_RNA) where: Base-Base interactions energy: -285.877 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.110 local terms energy: -157.755102 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -40.120 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -439.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.558532 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.340 local terms energy: -164.650265 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -44.999 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -332.744851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.861466 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -107.406 Base-Backbone interact. energy: 0.953 local terms energy: -126.080098 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -18.307 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: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -302.777791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.777791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.857604 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -85.223 Base-Backbone interact. energy: 0.103 local terms energy: -114.884495 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -11.672 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -304.891973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253922 (E_RNA) where: Base-Base interactions energy: -193.868 where: short stacking energy: -97.451 Base-Backbone interact. energy: -1.206 local terms energy: -110.180042 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -14.476 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -584.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.360716 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -176.079 Base-Backbone interact. energy: -0.118 local terms energy: -191.722420 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -53.031 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -559.278981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426677 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.216 local terms energy: -176.435240 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -54.001 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -535.181708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.181708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214554 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.221 local terms energy: -169.377092 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.665 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: 406 Temperature: 1.050000 Total energy: -521.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.503174 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.184 local terms energy: -158.173616 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -46.713 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: 406 Temperature: 1.100000 Total energy: -500.318295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323999 (E_RNA) where: Base-Base interactions energy: -330.978 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.601 local terms energy: -168.745789 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.196 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -437.746543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.173170 (E_RNA) where: Base-Base interactions energy: -284.634 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.082 local terms energy: -153.456812 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.427 (S_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: 406 Temperature: 1.200000 Total energy: -424.553137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.553137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.645476 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.325 local terms energy: -144.937963 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -37.543 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -346.772312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.867107 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.426 local terms energy: -132.456870 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -20.526 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -310.360153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.360153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.419390 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.638 local terms energy: -112.262785 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -15.333 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: 406 Temperature: 1.350000 Total energy: -297.359093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.359093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.671104 (E_RNA) where: Base-Base interactions energy: -194.935 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.578 local terms energy: -102.158040 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -18.833 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -583.385144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778231 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -176.712 Base-Backbone interact. energy: 0.140 local terms energy: -186.231192 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.294 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -561.973264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.973264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978237 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -179.027 Base-Backbone interact. energy: -0.292 local terms energy: -172.442563 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -44.769 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: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -535.086286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.132134 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.742 local terms energy: -186.751045 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -51.553 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -499.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517699 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.878 local terms energy: -167.770921 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -43.990 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -519.479050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.479050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.479050 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.407 local terms energy: -169.015693 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -498.864033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152222 (E_RNA) where: Base-Base interactions energy: -333.172 where: short stacking energy: -160.105 Base-Backbone interact. energy: 1.047 local terms energy: -167.027269 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.130 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -411.618998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.618998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.765052 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.947 local terms energy: -145.065398 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -30.660 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -361.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.014110 (E_RNA) where: Base-Base interactions energy: -227.769 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.330 local terms energy: -133.915279 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -31.519 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: 407 Temperature: 1.300000 Total energy: -316.223089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.303883 (E_RNA) where: Base-Base interactions energy: -202.370 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.782 local terms energy: -113.151021 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -16.809 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: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -301.111188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.111188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.306399 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.372 local terms energy: -114.254838 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -22.727 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -580.242056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260761 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -169.167 Base-Backbone interact. energy: -1.096 local terms energy: -183.563068 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -56.746 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: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -556.726102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857847 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.164 local terms energy: -182.409213 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.766 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: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -546.697103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709049 (E_RNA) where: Base-Base interactions energy: -376.076 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.003 local terms energy: -170.629440 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -53.213 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: 408 Temperature: 1.050000 Total energy: -492.534567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.585035 (E_RNA) where: Base-Base interactions energy: -325.030 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.008 local terms energy: -167.547705 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.272 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -481.471039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.794030 (E_RNA) where: Base-Base interactions energy: -309.503 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.062 local terms energy: -172.229154 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.356 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -487.404759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.419326 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -146.497 Base-Backbone interact. energy: 1.690 local terms energy: -160.873921 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.966 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -429.286937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.286937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.407413 (E_RNA) where: Base-Base interactions energy: -282.843 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.166 local terms energy: -146.398724 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -38.255 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -411.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.412926 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.088 local terms energy: -141.724266 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -29.605 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -322.747294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.747294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875142 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.331 local terms energy: -129.322760 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -10.882 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -309.025365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.025365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.115039 (E_RNA) where: Base-Base interactions energy: -201.914 where: short stacking energy: -95.827 Base-Backbone interact. energy: 1.572 local terms energy: -108.772943 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -19.548 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -576.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410538 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.155 local terms energy: -169.071826 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -47.962 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: 409 Temperature: 0.950000 Total energy: -559.298607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.298607 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.352 local terms energy: -187.687705 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -531.340135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.340135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417282 (E_RNA) where: Base-Base interactions energy: -352.211 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.598 local terms energy: -178.608986 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -46.752 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -508.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748139 (E_RNA) where: Base-Base interactions energy: -334.219 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.024 local terms energy: -174.505528 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -461.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.562180 (E_RNA) where: Base-Base interactions energy: -291.497 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.230 local terms energy: -169.835092 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -41.921 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -431.171615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.296578 (E_RNA) where: Base-Base interactions energy: -290.673 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.158 local terms energy: -140.465936 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -29.079 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -472.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.396800 (E_RNA) where: Base-Base interactions energy: -320.916 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.157 local terms energy: -151.324101 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -38.933 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -446.632252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672189 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -138.578 Base-Backbone interact. energy: -2.163 local terms energy: -164.123006 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.313 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: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -313.845262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.870307 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.133 local terms energy: -123.769662 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -13.240 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -306.203014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.203014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.337263 (E_RNA) where: Base-Base interactions energy: -182.340 where: short stacking energy: -82.347 Base-Backbone interact. energy: -1.223 local terms energy: -122.773815 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -12.871 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: 410 Temperature: 0.900000 Total energy: -580.725619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780752 (E_RNA) where: Base-Base interactions energy: -395.137 where: short stacking energy: -168.493 Base-Backbone interact. energy: 1.258 local terms energy: -186.901663 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -53.759 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -576.468425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560625 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.370 local terms energy: -192.652702 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -52.317 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: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -512.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181428 (E_RNA) where: Base-Base interactions energy: -334.185 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.419 local terms energy: -177.576813 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.336 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -515.402714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.402714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486095 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.554 local terms energy: -168.019350 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.483 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -452.817222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.817222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.857063 (E_RNA) where: Base-Base interactions energy: -286.098 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.198 local terms energy: -166.561449 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.773 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -447.416641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.416641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466184 (E_RNA) where: Base-Base interactions energy: -284.857 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.409 local terms energy: -162.199904 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -40.367 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -434.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.651314 (E_RNA) where: Base-Base interactions energy: -296.779 where: short stacking energy: -139.787 Base-Backbone interact. energy: 0.427 local terms energy: -138.299334 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.389 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -372.918804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.918804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003515 (E_RNA) where: Base-Base interactions energy: -233.709 where: short stacking energy: -113.450 Base-Backbone interact. energy: -1.289 local terms energy: -138.005138 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -23.135 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: 410 Temperature: 1.300000 Total energy: -322.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.008508 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.331 local terms energy: -111.419391 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -12.743 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: 410 Temperature: 1.350000 Total energy: -303.427023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.427023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.945471 (E_RNA) where: Base-Base interactions energy: -178.578 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.678 local terms energy: -125.689121 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 1.518 (S_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: 411 Temperature: 0.900000 Total energy: -578.855169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.855169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855169 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -175.758 Base-Backbone interact. energy: -0.081 local terms energy: -172.814729 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -569.850586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.850586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004271 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.587 local terms energy: -175.693363 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.806 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -511.799631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.799631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.799631 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.797 local terms energy: -170.862788 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -485.863558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.992647 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.122 local terms energy: -158.740875 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -41.257 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -455.382243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.382243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399266 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.022 local terms energy: -165.404012 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -46.370 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -446.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.174681 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.162 local terms energy: -151.988381 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -33.766 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: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -432.004988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.004988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.082820 (E_RNA) where: Base-Base interactions energy: -286.507 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.221 local terms energy: -145.354325 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.952 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -370.814758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.814758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.867541 (E_RNA) where: Base-Base interactions energy: -234.357 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.771 local terms energy: -135.739411 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -24.188 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: 411 Temperature: 1.300000 Total energy: -341.962858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.962858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.965872 (E_RNA) where: Base-Base interactions energy: -215.242 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.224 local terms energy: -126.499414 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -25.017 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: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -294.895547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.895547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.052130 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -76.414 Base-Backbone interact. energy: -0.631 local terms energy: -103.537793 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -12.773 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -580.209528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222739 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -167.829 Base-Backbone interact. energy: -1.195 local terms energy: -177.336630 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.838 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -570.931078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000123 (E_RNA) where: Base-Base interactions energy: -381.283 where: short stacking energy: -168.061 Base-Backbone interact. energy: -1.575 local terms energy: -188.142896 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -56.222 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -515.192871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251697 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -160.940 Base-Backbone interact. energy: 0.581 local terms energy: -164.824618 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.718 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: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -513.477893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.555252 (E_RNA) where: Base-Base interactions energy: -348.590 where: short stacking energy: -177.669 Base-Backbone interact. energy: -0.235 local terms energy: -164.731012 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.754 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -456.160830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.160830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.224011 (E_RNA) where: Base-Base interactions energy: -305.976 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.062 local terms energy: -150.185959 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -37.303 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -434.367230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.367230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.556573 (E_RNA) where: Base-Base interactions energy: -292.200 where: short stacking energy: -144.868 Base-Backbone interact. energy: -0.680 local terms energy: -141.676334 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.222 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -437.270804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.347497 (E_RNA) where: Base-Base interactions energy: -289.700 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.097 local terms energy: -147.550811 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -32.994 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -398.043187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.043187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.261037 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.403 local terms energy: -148.604690 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -22.378 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -344.686379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.802835 (E_RNA) where: Base-Base interactions energy: -219.299 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.581 local terms energy: -124.922547 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -21.830 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -309.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538921 (E_RNA) where: Base-Base interactions energy: -205.992 where: short stacking energy: -93.525 Base-Backbone interact. energy: -1.427 local terms energy: -102.120436 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -10.785 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -572.638139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673779 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -174.247 Base-Backbone interact. energy: -1.095 local terms energy: -175.810053 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -53.278 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -566.220092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245657 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.250 local terms energy: -177.994456 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.351 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -507.750394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.750394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800677 (E_RNA) where: Base-Base interactions energy: -347.540 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.114 local terms energy: -160.146908 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -42.551 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -502.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623989 (E_RNA) where: Base-Base interactions energy: -330.597 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.330 local terms energy: -171.696878 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -459.488998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.488998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488998 (E_RNA) where: Base-Base interactions energy: -301.417 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.084 local terms energy: -157.988461 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -471.117968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.117968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.118265 (E_RNA) where: Base-Base interactions energy: -299.912 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.056 local terms energy: -171.150603 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -434.393944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.393944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.393944 (E_RNA) where: Base-Base interactions energy: -280.964 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.502 local terms energy: -152.927917 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -405.006884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.258182 (E_RNA) where: Base-Base interactions energy: -252.957 where: short stacking energy: -123.356 Base-Backbone interact. energy: 0.135 local terms energy: -152.436741 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.583 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -336.380753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.380753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.525018 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.260 local terms energy: -118.923746 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.468 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -316.890518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.890518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.298963 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.763 local terms energy: -111.666386 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -14.275 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -579.481991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511334 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.676 local terms energy: -191.394275 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -53.583 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -566.883211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938858 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.801 local terms energy: -172.792668 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.264 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -521.585377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.585377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654962 (E_RNA) where: Base-Base interactions energy: -345.533 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.280 local terms energy: -175.841919 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.751 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -508.365525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.365525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434156 (E_RNA) where: Base-Base interactions energy: -339.923 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.128 local terms energy: -168.383569 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.209 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -463.066677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.066677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.357558 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.217 local terms energy: -152.620369 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -39.881 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -450.660778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752629 (E_RNA) where: Base-Base interactions energy: -283.565 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.209 local terms energy: -166.978610 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.638 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -425.545043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.545043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.618365 (E_RNA) where: Base-Base interactions energy: -279.367 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.295 local terms energy: -145.956374 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -30.315 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: 414 Temperature: 1.250000 Total energy: -363.400893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443095 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -111.331 Base-Backbone interact. energy: 0.918 local terms energy: -137.327721 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -24.956 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: 414 Temperature: 1.300000 Total energy: -341.130551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.300619 (E_RNA) where: Base-Base interactions energy: -225.159 where: short stacking energy: -117.327 Base-Backbone interact. energy: 0.451 local terms energy: -116.593066 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -23.716 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -332.298406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.612895 (E_RNA) where: Base-Base interactions energy: -209.406 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.479 local terms energy: -122.727168 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -14.661 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -583.372578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424751 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -167.523 Base-Backbone interact. energy: -1.395 local terms energy: -185.850101 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -52.894 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -564.214728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214728 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.187 local terms energy: -170.447252 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -508.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300255 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.039 local terms energy: -167.396973 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.712 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: 415 Temperature: 1.050000 Total energy: -506.937972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095970 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.062 local terms energy: -156.650448 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -39.146 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -463.575546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.575546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.580690 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -149.229 Base-Backbone interact. energy: 1.122 local terms energy: -159.351333 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.316 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -447.455932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.455932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.464237 (E_RNA) where: Base-Base interactions energy: -283.195 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.449 local terms energy: -163.820425 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -38.292 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -396.462173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.462173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.552935 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.763 local terms energy: -140.250328 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -30.093 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -340.905669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.905669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.905669 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -113.403 Base-Backbone interact. energy: -1.429 local terms energy: -122.709044 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -355.880073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.880073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.011478 (E_RNA) where: Base-Base interactions energy: -232.859 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.691 local terms energy: -122.461026 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -32.195 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -326.676237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.719413 (E_RNA) where: Base-Base interactions energy: -213.999 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.479 local terms energy: -112.240483 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -18.765 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -562.393323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.423400 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -165.302 Base-Backbone interact. energy: -1.415 local terms energy: -178.400426 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -49.599 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: 416 Temperature: 0.950000 Total energy: -563.435535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435535 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -164.299 Base-Backbone interact. energy: 0.837 local terms energy: -175.042783 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -516.745363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797152 (E_RNA) where: Base-Base interactions energy: -351.255 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.839 local terms energy: -164.703663 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.828 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -501.119932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.119932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.201409 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.131 local terms energy: -167.576787 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.867 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: 416 Temperature: 1.100000 Total energy: -450.743044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.743044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955058 (E_RNA) where: Base-Base interactions energy: -288.989 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.018 local terms energy: -161.948321 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -36.906 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -440.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547445 (E_RNA) where: Base-Base interactions energy: -279.888 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.247 local terms energy: -160.412387 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -34.655 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -423.860571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.860571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.193638 (E_RNA) where: Base-Base interactions energy: -279.012 where: short stacking energy: -134.165 Base-Backbone interact. energy: -0.074 local terms energy: -145.108361 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.205 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -347.148794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.724532 (E_RNA) where: Base-Base interactions energy: -210.769 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.010 local terms energy: -136.945114 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -355.695303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.695303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.906264 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -105.771 Base-Backbone interact. energy: -0.716 local terms energy: -121.587074 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -26.265 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -332.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.395841 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.503 local terms energy: -123.146580 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -24.106 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -583.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786245 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -178.258 Base-Backbone interact. energy: -0.277 local terms energy: -177.402392 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -51.450 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -566.589812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788120 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.936 local terms energy: -175.288086 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.437 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -516.732271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.747094 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.847 local terms energy: -161.553599 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -44.913 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -525.075399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103904 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.256 local terms energy: -186.476742 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -52.684 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -486.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619046 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -142.588 Base-Backbone interact. energy: -1.029 local terms energy: -150.024760 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -35.845 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -459.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.008627 (E_RNA) where: Base-Base interactions energy: -310.239 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.169 local terms energy: -149.599867 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -38.773 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -435.759156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.759156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.772763 (E_RNA) where: Base-Base interactions energy: -278.308 where: short stacking energy: -139.264 Base-Backbone interact. energy: -1.253 local terms energy: -156.211645 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -35.716 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: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -365.925951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.925951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.925951 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.502 local terms energy: -133.127437 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -348.957000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032427 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -113.221 Base-Backbone interact. energy: 3.661 local terms energy: -121.504202 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -20.517 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -303.422986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.467034 (E_RNA) where: Base-Base interactions energy: -210.681 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.199 local terms energy: -92.587439 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -18.260 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.518411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.563779 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.208 local terms energy: -177.383784 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -54.214 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -576.236955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413610 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -175.036 Base-Backbone interact. energy: -4.472 local terms energy: -187.197341 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -53.315 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -525.737257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.737257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743172 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.252 local terms energy: -169.641318 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -42.930 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -504.832664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.993616 (E_RNA) where: Base-Base interactions energy: -331.933 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.464 local terms energy: -172.595953 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -47.896 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: 418 Temperature: 1.100000 Total energy: -480.568332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662023 (E_RNA) where: Base-Base interactions energy: -335.640 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.083 local terms energy: -144.939469 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -35.613 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: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -465.677806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.677806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.742991 (E_RNA) where: Base-Base interactions energy: -311.146 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.158 local terms energy: -154.438143 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -38.297 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -468.071579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.071579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143425 (E_RNA) where: Base-Base interactions energy: -311.271 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.322 local terms energy: -156.550876 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.523 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: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -352.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.841511 (E_RNA) where: Base-Base interactions energy: -221.794 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.431 local terms energy: -130.616067 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -28.757 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -344.225178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380124 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.538 local terms energy: -125.894602 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -22.683 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -293.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625958 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.340 local terms energy: -99.953407 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -8.647 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -585.945143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964182 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.065 local terms energy: -180.979689 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -52.468 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -568.038564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.223903 (E_RNA) where: Base-Base interactions energy: -392.320 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.905 local terms energy: -174.998507 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -42.221 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -546.863834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868666 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.785 local terms energy: -173.864091 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.991 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -520.813042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845542 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.719 local terms energy: -163.724895 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.567 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -493.780746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.855116 (E_RNA) where: Base-Base interactions energy: -327.340 where: short stacking energy: -162.604 Base-Backbone interact. energy: -1.016 local terms energy: -165.498887 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -46.689 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -477.120418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.133445 (E_RNA) where: Base-Base interactions energy: -316.135 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.095 local terms energy: -160.903025 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -40.289 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: 419 Temperature: 1.200000 Total energy: -464.004739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210982 (E_RNA) where: Base-Base interactions energy: -305.556 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.018 local terms energy: -158.636864 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -41.448 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: 419 Temperature: 1.250000 Total energy: -342.397729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.397729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.550213 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -111.515 Base-Backbone interact. energy: 1.634 local terms energy: -125.720224 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -21.843 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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -354.967482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.175403 (E_RNA) where: Base-Base interactions energy: -223.543 where: short stacking energy: -103.708 Base-Backbone interact. energy: 3.115 local terms energy: -134.747631 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -25.975 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -324.780344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.780344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.919860 (E_RNA) where: Base-Base interactions energy: -200.825 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.440 local terms energy: -123.654691 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -13.047 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -588.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438594 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -170.685 Base-Backbone interact. energy: -1.497 local terms energy: -187.240423 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -50.584 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -565.926099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027125 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -176.135 Base-Backbone interact. energy: -0.688 local terms energy: -178.382941 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -44.954 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -553.787396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834394 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -171.019 Base-Backbone interact. energy: -2.074 local terms energy: -166.178565 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -48.587 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -508.644228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648060 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.304 local terms energy: -173.189374 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.825 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -501.878440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906864 (E_RNA) where: Base-Base interactions energy: -328.037 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.542 local terms energy: -173.328272 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.128 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -487.537262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.633098 (E_RNA) where: Base-Base interactions energy: -322.574 where: short stacking energy: -148.911 Base-Backbone interact. energy: -1.003 local terms energy: -164.055996 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -43.814 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -433.738304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.738304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.757930 (E_RNA) where: Base-Base interactions energy: -276.894 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.714 local terms energy: -156.150053 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.574 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: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -341.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.068634 (E_RNA) where: Base-Base interactions energy: -211.797 where: short stacking energy: -99.326 Base-Backbone interact. energy: 0.291 local terms energy: -129.562625 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -23.509 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: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -352.459226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.459226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.581137 (E_RNA) where: Base-Base interactions energy: -225.204 where: short stacking energy: -110.164 Base-Backbone interact. energy: 1.990 local terms energy: -129.366985 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -28.608 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -302.564661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.564661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736901 (E_RNA) where: Base-Base interactions energy: -181.857 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.869 local terms energy: -120.010879 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -21.937 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: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -583.720834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.720834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944148 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -179.931 Base-Backbone interact. energy: 0.767 local terms energy: -177.338659 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -53.992 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -573.478418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545775 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.633 local terms energy: -175.051174 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -52.486 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -561.121357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371002 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -178.616 Base-Backbone interact. energy: -1.015 local terms energy: -185.238849 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -54.395 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -526.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.400564 (E_RNA) where: Base-Base interactions energy: -359.087 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.403 local terms energy: -166.910896 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -40.900 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: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -497.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.644951 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -146.998 Base-Backbone interact. energy: 0.121 local terms energy: -170.755697 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -42.659 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -451.007566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.007566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062899 (E_RNA) where: Base-Base interactions energy: -292.754 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.331 local terms energy: -157.977872 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -43.086 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -428.975675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.975675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.298537 (E_RNA) where: Base-Base interactions energy: -280.239 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.483 local terms energy: -148.576855 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -40.180 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -340.780857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797308 (E_RNA) where: Base-Base interactions energy: -211.643 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.443 local terms energy: -128.711395 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -16.444 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: 421 Temperature: 1.300000 Total energy: -381.708842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.708842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845431 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.900 local terms energy: -133.432535 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -32.117 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -306.698627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.698627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.750784 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.680 local terms energy: -104.506729 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -18.516 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504156 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -176.730 Base-Backbone interact. energy: -1.033 local terms energy: -178.314551 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.045 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -566.847965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904477 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.428 local terms energy: -173.850633 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -54.076 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: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -568.016658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.016658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068849 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -172.387 Base-Backbone interact. energy: -1.456 local terms energy: -182.677957 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -51.901 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -526.704557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851114 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.201 local terms energy: -162.357716 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.175 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -505.280805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.280805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.439915 (E_RNA) where: Base-Base interactions energy: -341.359 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.255 local terms energy: -163.825649 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -42.108 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -483.525016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.588286 (E_RNA) where: Base-Base interactions energy: -316.298 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.257 local terms energy: -167.033166 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -45.814 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -445.032291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.032291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.056146 (E_RNA) where: Base-Base interactions energy: -297.119 where: short stacking energy: -134.957 Base-Backbone interact. energy: -0.405 local terms energy: -147.532156 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -33.258 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -326.409276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.409276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.762682 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.688 local terms energy: -117.782191 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -16.553 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -405.432873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.432873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.596329 (E_RNA) where: Base-Base interactions energy: -279.173 where: short stacking energy: -133.159 Base-Backbone interact. energy: 0.795 local terms energy: -127.217643 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -29.474 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: 422 Temperature: 1.350000 Total energy: -314.656189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.142549 (E_RNA) where: Base-Base interactions energy: -186.929 where: short stacking energy: -93.251 Base-Backbone interact. energy: -1.051 local terms energy: -127.162115 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -17.154 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -578.655896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686917 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.586 local terms energy: -191.807890 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -55.015 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: 423 Temperature: 0.950000 Total energy: -572.713914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792334 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.604 local terms energy: -176.698116 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -53.386 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: 423 Temperature: 1.000000 Total energy: -557.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.298533 (E_RNA) where: Base-Base interactions energy: -381.714 where: short stacking energy: -179.440 Base-Backbone interact. energy: -1.642 local terms energy: -173.942763 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -51.793 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: 423 Temperature: 1.050000 Total energy: -542.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.101176 (E_RNA) where: Base-Base interactions energy: -359.734 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.215 local terms energy: -182.152408 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.543 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -523.048384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.048384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.072276 (E_RNA) where: Base-Base interactions energy: -362.597 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.034 local terms energy: -160.441674 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -48.335 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -446.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.590423 (E_RNA) where: Base-Base interactions energy: -290.781 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.039 local terms energy: -155.770165 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -41.896 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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -463.646418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.646418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.779477 (E_RNA) where: Base-Base interactions energy: -320.093 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.074 local terms energy: -143.612373 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -37.915 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -439.031363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.031363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.125299 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.753 local terms energy: -142.373707 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.008 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: 423 Temperature: 1.300000 Total energy: -336.576738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.576738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.710901 (E_RNA) where: Base-Base interactions energy: -215.712 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.473 local terms energy: -120.525677 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -12.828 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -314.236420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.236420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.523479 (E_RNA) where: Base-Base interactions energy: -195.719 where: short stacking energy: -95.457 Base-Backbone interact. energy: 0.520 local terms energy: -119.324971 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -15.696 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -555.381812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473033 (E_RNA) where: Base-Base interactions energy: -383.085 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.121 local terms energy: -172.267265 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -46.150 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -566.668736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.668736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751873 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.549 local terms energy: -190.646190 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -51.239 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -566.146666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204971 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.825 local terms energy: -176.686097 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -53.798 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: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -520.963250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018315 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.165 local terms energy: -177.049572 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.569 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -499.454731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621172 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.849 local terms energy: -175.966772 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -45.723 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -435.504853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.504853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.511418 (E_RNA) where: Base-Base interactions energy: -293.769 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.111 local terms energy: -141.631541 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -31.904 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -477.381900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.829873 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.028 local terms energy: -154.051952 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.492 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -445.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.435330 (E_RNA) where: Base-Base interactions energy: -306.873 where: short stacking energy: -139.955 Base-Backbone interact. energy: -1.510 local terms energy: -137.052244 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -40.577 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -337.197124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272886 (E_RNA) where: Base-Base interactions energy: -212.912 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.580 local terms energy: -123.780227 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -27.968 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: 424 Temperature: 1.350000 Total energy: -298.244172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.244172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357862 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.719 local terms energy: -106.943232 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -13.651 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -587.393475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438604 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -172.338 Base-Backbone interact. energy: -3.479 local terms energy: -187.414901 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -51.932 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -574.051747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158796 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.510 local terms energy: -178.297867 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -52.522 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: 425 Temperature: 1.000000 Total energy: -576.812162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013534 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.647 local terms energy: -188.082805 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -54.543 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -493.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.227573 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.060 local terms energy: -162.560110 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -43.192 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -501.944798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.944798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117005 (E_RNA) where: Base-Base interactions energy: -337.560 where: short stacking energy: -154.059 Base-Backbone interact. energy: -0.131 local terms energy: -164.425921 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -39.361 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -470.387487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.387487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.626471 (E_RNA) where: Base-Base interactions energy: -325.224 where: short stacking energy: -160.792 Base-Backbone interact. energy: 0.590 local terms energy: -145.992770 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -42.943 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -436.333196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.453701 (E_RNA) where: Base-Base interactions energy: -279.149 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.391 local terms energy: -156.914057 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -40.505 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: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -434.461573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.531889 (E_RNA) where: Base-Base interactions energy: -281.473 where: short stacking energy: -130.958 Base-Backbone interact. energy: -0.586 local terms energy: -152.472480 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -31.357 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -323.712104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.712104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743251 (E_RNA) where: Base-Base interactions energy: -211.356 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.407 local terms energy: -111.980617 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -17.900 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -290.786234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.786234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792046 (E_RNA) where: Base-Base interactions energy: -182.832 where: short stacking energy: -85.501 Base-Backbone interact. energy: 1.280 local terms energy: -109.239795 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -8.048 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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -584.321120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.321120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363836 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -161.873 Base-Backbone interact. energy: -3.223 local terms energy: -185.546158 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -50.670 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.333679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383554 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -175.955 Base-Backbone interact. energy: -1.022 local terms energy: -175.271624 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -571.501268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.501268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610190 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.738 local terms energy: -164.180896 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -51.002 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -511.354267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.408095 (E_RNA) where: Base-Base interactions energy: -339.315 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.295 local terms energy: -171.798296 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -52.125 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: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -493.815202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838770 (E_RNA) where: Base-Base interactions energy: -329.599 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.613 local terms energy: -163.627062 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.074 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -434.113172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.113172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.130510 (E_RNA) where: Base-Base interactions energy: -283.153 where: short stacking energy: -125.145 Base-Backbone interact. energy: 0.462 local terms energy: -151.440009 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -37.465 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -426.902311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.024092 (E_RNA) where: Base-Base interactions energy: -289.573 where: short stacking energy: -135.531 Base-Backbone interact. energy: -1.706 local terms energy: -135.745399 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -28.728 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -419.669125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.669125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.791161 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.416 local terms energy: -143.140902 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -31.678 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -338.910611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.910611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983807 (E_RNA) where: Base-Base interactions energy: -222.143 where: short stacking energy: -106.240 Base-Backbone interact. energy: -2.108 local terms energy: -114.732775 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -25.457 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -324.711932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.711932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783201 (E_RNA) where: Base-Base interactions energy: -206.384 where: short stacking energy: -101.834 Base-Backbone interact. energy: -1.407 local terms energy: -116.992506 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -19.668 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -577.048337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169461 (E_RNA) where: Base-Base interactions energy: -400.712 where: short stacking energy: -182.807 Base-Backbone interact. energy: -2.980 local terms energy: -173.477641 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -54.607 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -570.465272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.473801 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.782 local terms energy: -172.243659 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -54.430 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: 427 Temperature: 1.000000 Total energy: -565.637436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807354 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.695 local terms energy: -173.869808 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -51.061 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -503.587444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.677670 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -168.391 Base-Backbone interact. energy: 0.629 local terms energy: -166.466026 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -45.879 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -497.918539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.918539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.083022 (E_RNA) where: Base-Base interactions energy: -337.395 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.126 local terms energy: -160.562187 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.487 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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -442.922354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.922354 (E_RNA) where: Base-Base interactions energy: -290.084 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.766 local terms energy: -152.072526 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -443.179837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.179837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.193598 (E_RNA) where: Base-Base interactions energy: -293.748 where: short stacking energy: -140.857 Base-Backbone interact. energy: -2.103 local terms energy: -147.342268 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.490 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -427.924783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.924783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.952617 (E_RNA) where: Base-Base interactions energy: -288.173 where: short stacking energy: -140.478 Base-Backbone interact. energy: 1.325 local terms energy: -141.104721 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -30.706 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -343.140675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.140675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.285282 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -90.927 Base-Backbone interact. energy: 0.107 local terms energy: -127.286483 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -11.850 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -375.951843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.951843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.230544 (E_RNA) where: Base-Base interactions energy: -250.364 where: short stacking energy: -110.608 Base-Backbone interact. energy: 0.787 local terms energy: -126.653553 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.788 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -581.782209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857755 (E_RNA) where: Base-Base interactions energy: -399.615 where: short stacking energy: -173.717 Base-Backbone interact. energy: -1.508 local terms energy: -180.735501 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -54.738 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -567.760782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921426 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.123 local terms energy: -180.073711 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -53.548 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -551.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731693 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -160.914 Base-Backbone interact. energy: 0.518 local terms energy: -165.496122 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -45.147 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: 428 Temperature: 1.050000 Total energy: -527.044527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060300 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -161.876 Base-Backbone interact. energy: 0.875 local terms energy: -172.611399 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -47.373 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -459.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141371 (E_RNA) where: Base-Base interactions energy: -298.284 where: short stacking energy: -150.356 Base-Backbone interact. energy: -1.047 local terms energy: -159.810991 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -38.688 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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -492.122988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.404907 (E_RNA) where: Base-Base interactions energy: -329.940 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.016 local terms energy: -162.448897 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -46.139 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -451.503311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.503311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.594902 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -140.529 Base-Backbone interact. energy: -1.784 local terms energy: -150.018452 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -38.820 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -371.267730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384619 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.524 local terms energy: -121.771035 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -18.348 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -366.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.209875 (E_RNA) where: Base-Base interactions energy: -231.583 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.243 local terms energy: -134.383911 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -21.002 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -326.917025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.917025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.990594 (E_RNA) where: Base-Base interactions energy: -203.460 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.744 local terms energy: -122.786266 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.965 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -580.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841121 (E_RNA) where: Base-Base interactions energy: -391.847 where: short stacking energy: -178.966 Base-Backbone interact. energy: -1.112 local terms energy: -187.882272 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -54.321 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -557.815186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948532 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -159.196 Base-Backbone interact. energy: -1.770 local terms energy: -183.081295 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -47.007 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -537.653877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.861315 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -162.499 Base-Backbone interact. energy: 0.304 local terms energy: -167.641575 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -44.370 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -529.617972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.617972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774422 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -162.905 Base-Backbone interact. energy: 0.349 local terms energy: -167.069984 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.995 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -469.234727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.234727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.308825 (E_RNA) where: Base-Base interactions energy: -303.627 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.107 local terms energy: -165.574838 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -44.977 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -495.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.237931 (E_RNA) where: Base-Base interactions energy: -326.179 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.329 local terms energy: -168.729321 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -40.678 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -474.424521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.471966 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.361 local terms energy: -163.892269 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -42.023 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -334.852352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.852352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.920606 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -106.761 Base-Backbone interact. energy: 0.449 local terms energy: -116.250193 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -19.097 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -371.109690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.109690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.267906 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -119.420 Base-Backbone interact. energy: 0.534 local terms energy: -127.995363 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -19.417 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -333.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.673648 (E_RNA) where: Base-Base interactions energy: -214.161 where: short stacking energy: -102.112 Base-Backbone interact. energy: -0.471 local terms energy: -119.041114 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -576.116635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182413 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.585 local terms energy: -183.506228 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -53.450 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -570.502826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696537 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.406 local terms energy: -179.192852 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.327 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -543.578445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685446 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -179.614 Base-Backbone interact. energy: 0.365 local terms energy: -188.278870 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -48.533 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: 430 Temperature: 1.050000 Total energy: -557.198802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.217283 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.891 local terms energy: -179.636492 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.264 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -471.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052206 (E_RNA) where: Base-Base interactions energy: -311.912 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.504 local terms energy: -158.635621 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.711 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: 430 Temperature: 1.150000 Total energy: -442.281697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.479903 (E_RNA) where: Base-Base interactions energy: -292.777 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.582 local terms energy: -149.120627 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.872 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -444.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.183274 (E_RNA) where: Base-Base interactions energy: -288.211 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.061 local terms energy: -156.034051 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -374.286382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305261 (E_RNA) where: Base-Base interactions energy: -242.474 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.530 local terms energy: -131.301195 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -34.673 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -320.669893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.748332 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -86.939 Base-Backbone interact. energy: -0.522 local terms energy: -119.314355 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -12.791 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -334.071584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150485 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.513 local terms energy: -113.933460 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -19.919 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -588.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621102 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.855 local terms energy: -187.849226 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -53.057 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -577.019462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126350 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.970 local terms energy: -180.750355 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.732 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -539.632977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664789 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -164.992 Base-Backbone interact. energy: 2.510 local terms energy: -176.990707 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -46.691 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: 431 Temperature: 1.050000 Total energy: -544.325736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338572 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -171.049 Base-Backbone interact. energy: -1.055 local terms energy: -167.167891 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.956 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: 431 Temperature: 1.100000 Total energy: -456.377271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594682 (E_RNA) where: Base-Base interactions energy: -297.852 where: short stacking energy: -148.376 Base-Backbone interact. energy: 0.075 local terms energy: -158.818498 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -39.301 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -473.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.635333 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -140.292 Base-Backbone interact. energy: -0.184 local terms energy: -154.896032 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.128 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: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -409.708972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.708972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.724944 (E_RNA) where: Base-Base interactions energy: -270.705 where: short stacking energy: -130.166 Base-Backbone interact. energy: -1.094 local terms energy: -137.925878 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.927 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: 431 Temperature: 1.250000 Total energy: -347.391396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.391396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405101 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -103.609 Base-Backbone interact. energy: -1.044 local terms energy: -121.459059 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -14.227 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: 431 Temperature: 1.300000 Total energy: -364.846512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.846512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873468 (E_RNA) where: Base-Base interactions energy: -240.299 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.609 local terms energy: -123.966005 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -18.059 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: 431 Temperature: 1.350000 Total energy: -331.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.585777 (E_RNA) where: Base-Base interactions energy: -197.981 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.205 local terms energy: -133.399791 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -21.800 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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -578.526958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572451 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -181.328 Base-Backbone interact. energy: -0.590 local terms energy: -187.107422 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -51.888 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: 432 Temperature: 0.950000 Total energy: -580.382362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449273 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -181.620 Base-Backbone interact. energy: -0.414 local terms energy: -181.503301 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -52.197 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: 432 Temperature: 1.000000 Total energy: -556.542351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675404 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.472 local terms energy: -174.433650 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.957 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -533.108658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678410 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.662 local terms energy: -164.184487 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.570 (S_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: 432 Temperature: 1.100000 Total energy: -462.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415198 (E_RNA) where: Base-Base interactions energy: -299.240 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.026 local terms energy: -163.148889 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.875 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: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -446.539116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.539116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.578057 (E_RNA) where: Base-Base interactions energy: -292.146 where: short stacking energy: -138.672 Base-Backbone interact. energy: 0.504 local terms energy: -154.936224 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.748 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -375.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193230 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.047 local terms energy: -139.610085 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -371.097396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.097396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.349236 (E_RNA) where: Base-Base interactions energy: -237.831 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.918 local terms energy: -132.600756 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -27.764 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: 432 Temperature: 1.300000 Total energy: -391.437444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485718 (E_RNA) where: Base-Base interactions energy: -258.477 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.005 local terms energy: -133.003997 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -27.047 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -351.570481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.570481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.612046 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -113.630 Base-Backbone interact. energy: 0.972 local terms energy: -119.323661 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.832 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: 433 Temperature: 0.900000 Total energy: -586.888580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904772 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -183.431 Base-Backbone interact. energy: -0.735 local terms energy: -174.953317 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -51.288 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -562.534714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655186 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -161.255 Base-Backbone interact. energy: -1.903 local terms energy: -178.162874 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -52.040 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -553.426229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.426229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576199 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.855 local terms energy: -179.982109 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -53.288 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -531.968394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.968394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342300 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.465 local terms energy: -170.908329 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -55.577 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -456.649384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.649384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763564 (E_RNA) where: Base-Base interactions energy: -296.384 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.182 local terms energy: -160.197092 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -41.336 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: 433 Temperature: 1.150000 Total energy: -454.736522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.736522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.769531 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -132.864 Base-Backbone interact. energy: -0.640 local terms energy: -149.376655 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -39.717 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -369.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.609416 (E_RNA) where: Base-Base interactions energy: -246.909 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.297 local terms energy: -122.403652 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -21.521 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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -357.670839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.670839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.963519 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -112.286 Base-Backbone interact. energy: -0.380 local terms energy: -137.656316 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -25.693 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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -384.602056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840046 (E_RNA) where: Base-Base interactions energy: -255.488 where: short stacking energy: -120.605 Base-Backbone interact. energy: 1.786 local terms energy: -131.138382 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -26.786 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -328.959645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.959645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.158448 (E_RNA) where: Base-Base interactions energy: -217.967 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.583 local terms energy: -110.608438 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -18.961 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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -581.559488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.559488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603073 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -172.171 Base-Backbone interact. energy: -1.510 local terms energy: -187.886073 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -55.250 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -576.503411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503411 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -172.089 Base-Backbone interact. energy: 0.184 local terms energy: -170.867372 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -543.411757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437017 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.283 local terms energy: -162.104886 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.875 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -513.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.346648 (E_RNA) where: Base-Base interactions energy: -347.996 where: short stacking energy: -158.749 Base-Backbone interact. energy: 0.376 local terms energy: -166.725799 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.638 (S_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: 434 Temperature: 1.100000 Total energy: -455.543614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.543614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600068 (E_RNA) where: Base-Base interactions energy: -298.327 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.568 local terms energy: -156.705232 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.916 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: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -446.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.327353 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.328 local terms energy: -146.168137 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.800 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -380.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.453409 (E_RNA) where: Base-Base interactions energy: -238.976 where: short stacking energy: -120.125 Base-Backbone interact. energy: 0.221 local terms energy: -141.698272 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -34.721 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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -367.540863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.540863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.690375 (E_RNA) where: Base-Base interactions energy: -249.977 where: short stacking energy: -122.143 Base-Backbone interact. energy: -0.387 local terms energy: -117.326309 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -30.686 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: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -389.293109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667976 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.063 local terms energy: -135.293804 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -30.164 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -334.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.424383 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -91.947 Base-Backbone interact. energy: 0.539 local terms energy: -112.856101 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -13.042 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -580.685577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813856 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.801 local terms energy: -181.462583 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -54.764 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -569.491263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.491263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496838 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -179.606 Base-Backbone interact. energy: -0.406 local terms energy: -178.037081 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.693 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: 435 Temperature: 1.000000 Total energy: -546.147582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234097 (E_RNA) where: Base-Base interactions energy: -370.704 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.553 local terms energy: -174.977589 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.579 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -518.470264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.678937 (E_RNA) where: Base-Base interactions energy: -354.662 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.446 local terms energy: -163.571585 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -457.737496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.737496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.764068 (E_RNA) where: Base-Base interactions energy: -298.744 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.131 local terms energy: -158.889098 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -38.673 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: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -405.617203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.617203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622691 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -124.497 Base-Backbone interact. energy: -0.016 local terms energy: -142.520179 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -30.413 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -396.854101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884356 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.433 local terms energy: -128.157705 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.249 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -395.656382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.111565 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -129.650 Base-Backbone interact. energy: 0.401 local terms energy: -140.435099 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.482 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: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -341.354381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.354381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.890009 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -99.138 Base-Backbone interact. energy: -0.523 local terms energy: -127.856728 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -20.407 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -290.882965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.882965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229112 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -83.353 Base-Backbone interact. energy: 0.515 local terms energy: -102.982060 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -12.988 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -573.574730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653592 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -190.356 Base-Backbone interact. energy: -1.650 local terms energy: -176.507218 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -53.174 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -555.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.933238 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -165.235 Base-Backbone interact. energy: 0.187 local terms energy: -172.719737 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -540.164785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.233991 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.491 local terms energy: -170.168914 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.873 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -515.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.375255 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -146.458 Base-Backbone interact. energy: -1.701 local terms energy: -164.602879 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -39.949 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -431.389832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.389832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.606331 (E_RNA) where: Base-Base interactions energy: -282.740 where: short stacking energy: -138.092 Base-Backbone interact. energy: 0.342 local terms energy: -149.208222 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -30.055 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -439.735204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.735204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.926686 (E_RNA) where: Base-Base interactions energy: -284.100 where: short stacking energy: -129.163 Base-Backbone interact. energy: -0.569 local terms energy: -155.257217 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.367 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -425.408386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.408386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.423152 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -131.134 Base-Backbone interact. energy: 1.128 local terms energy: -160.511315 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -38.196 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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -343.111843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.111843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.316722 (E_RNA) where: Base-Base interactions energy: -221.603 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.213 local terms energy: -121.501375 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -20.195 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -330.080705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.080705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126680 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.083 local terms energy: -125.433092 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -21.937 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: 436 Temperature: 1.350000 Total energy: -295.149991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.149991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.288130 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -88.851 Base-Backbone interact. energy: 1.232 local terms energy: -107.781736 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -17.568 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -565.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.106706 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.097 local terms energy: -180.070698 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -45.433 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -579.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.268678 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.573 local terms energy: -179.142107 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.296 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: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -541.350905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428842 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.686 local terms energy: -171.185896 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.971 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -532.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305009 (E_RNA) where: Base-Base interactions energy: -365.921 where: short stacking energy: -157.231 Base-Backbone interact. energy: 1.190 local terms energy: -167.574153 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.543 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -465.494171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.494171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.508163 (E_RNA) where: Base-Base interactions energy: -307.613 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.204 local terms energy: -157.690391 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.275 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -474.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.987079 (E_RNA) where: Base-Base interactions energy: -314.123 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.645 local terms energy: -160.218752 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -380.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.505355 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -113.336 Base-Backbone interact. energy: 1.735 local terms energy: -126.918516 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -24.797 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -410.525371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.525371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.525371 (E_RNA) where: Base-Base interactions energy: -279.973 where: short stacking energy: -126.381 Base-Backbone interact. energy: 0.923 local terms energy: -131.475536 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -342.987392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.054351 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.632 local terms energy: -125.861807 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -19.259 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -324.887936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.208642 (E_RNA) where: Base-Base interactions energy: -185.406 where: short stacking energy: -80.972 Base-Backbone interact. energy: -1.086 local terms energy: -138.715963 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -14.665 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -571.558028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827344 (E_RNA) where: Base-Base interactions energy: -383.335 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.378 local terms energy: -188.114679 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -53.953 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: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -546.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669925 (E_RNA) where: Base-Base interactions energy: -364.791 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.193 local terms energy: -181.686604 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -48.467 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -541.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243146 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -164.579 Base-Backbone interact. energy: -1.855 local terms energy: -181.501857 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.623 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -539.797376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.812295 (E_RNA) where: Base-Base interactions energy: -371.233 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.431 local terms energy: -168.148322 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.731 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -502.269817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.269817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.380209 (E_RNA) where: Base-Base interactions energy: -340.701 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.012 local terms energy: -161.667206 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.828 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -429.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095028 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -147.310 Base-Backbone interact. energy: 1.166 local terms energy: -145.297622 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -41.400 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -451.410191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.410191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.518583 (E_RNA) where: Base-Base interactions energy: -310.965 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.325 local terms energy: -140.228111 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -37.016 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -383.996036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.996036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.101972 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -119.738 Base-Backbone interact. energy: -1.342 local terms energy: -134.919660 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -26.215 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: 438 Temperature: 1.300000 Total energy: -315.119888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.119888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.487448 (E_RNA) where: Base-Base interactions energy: -199.899 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.547 local terms energy: -115.041410 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -20.752 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -318.693751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.693751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.715707 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -89.612 Base-Backbone interact. energy: 0.930 local terms energy: -127.096524 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -20.995 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -577.137382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179095 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -175.031 Base-Backbone interact. energy: -1.058 local terms energy: -177.582584 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.824 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -553.746504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773114 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -160.926 Base-Backbone interact. energy: -1.325 local terms energy: -166.340731 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -43.844 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -545.028957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028957 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.108 local terms energy: -172.617257 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -554.112874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112874 (E_RNA) where: Base-Base interactions energy: -368.494 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.419 local terms energy: -185.200320 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -487.673801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.732975 (E_RNA) where: Base-Base interactions energy: -322.624 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.803 local terms energy: -164.305687 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -39.568 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: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -430.575964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.575964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.659278 (E_RNA) where: Base-Base interactions energy: -284.843 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.597 local terms energy: -145.220080 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -32.262 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -417.265078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.265078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.367967 (E_RNA) where: Base-Base interactions energy: -268.884 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.397 local terms energy: -148.087179 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -39.250 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: 439 Temperature: 1.250000 Total energy: -385.094888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.094888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.318052 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.189 local terms energy: -118.370607 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -28.946 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: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -333.548286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860881 (E_RNA) where: Base-Base interactions energy: -208.412 where: short stacking energy: -97.034 Base-Backbone interact. energy: -0.457 local terms energy: -124.991369 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -18.090 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -293.643831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.643831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.744775 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -75.658 Base-Backbone interact. energy: -1.200 local terms energy: -114.929295 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -8.389 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: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -573.771277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.163326 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.908 local terms energy: -180.446084 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.973 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -574.549514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.549514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577041 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -178.265 Base-Backbone interact. energy: -0.600 local terms energy: -179.244376 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.213 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: 440 Temperature: 1.000000 Total energy: -542.890871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.909746 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -163.257 Base-Backbone interact. energy: 1.469 local terms energy: -170.604975 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.696 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -526.821500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.821500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.843474 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.175 local terms energy: -158.959986 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -40.932 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: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -425.588442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.588442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.725086 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.205 local terms energy: -149.300323 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.683 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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -451.125615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.125615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.243865 (E_RNA) where: Base-Base interactions energy: -286.942 where: short stacking energy: -145.388 Base-Backbone interact. energy: -1.455 local terms energy: -162.847484 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.193 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -398.638020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.638020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.030174 (E_RNA) where: Base-Base interactions energy: -263.771 where: short stacking energy: -114.821 Base-Backbone interact. energy: 0.807 local terms energy: -136.066081 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -25.276 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: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -327.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329323 (E_RNA) where: Base-Base interactions energy: -212.568 where: short stacking energy: -92.458 Base-Backbone interact. energy: -0.242 local terms energy: -114.519437 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -14.146 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -301.685776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.685776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.720400 (E_RNA) where: Base-Base interactions energy: -179.680 where: short stacking energy: -83.617 Base-Backbone interact. energy: -1.353 local terms energy: -120.687837 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -18.377 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -313.450569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.450569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.450569 (E_RNA) where: Base-Base interactions energy: -211.181 where: short stacking energy: -100.781 Base-Backbone interact. energy: -0.180 local terms energy: -102.089799 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -593.192961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.206206 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -179.638 Base-Backbone interact. energy: -1.029 local terms energy: -178.794953 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -49.216 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: 441 Temperature: 0.950000 Total energy: -561.901626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921482 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.292 local terms energy: -176.623456 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.424 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: 441 Temperature: 1.000000 Total energy: -574.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084248 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -179.638 Base-Backbone interact. energy: -0.886 local terms energy: -182.359569 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -54.368 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -519.002214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.002214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093902 (E_RNA) where: Base-Base interactions energy: -335.230 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.130 local terms energy: -183.733455 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.919 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -417.733145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.733145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887547 (E_RNA) where: Base-Base interactions energy: -278.255 where: short stacking energy: -115.659 Base-Backbone interact. energy: 2.915 local terms energy: -142.548185 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -20.813 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -496.926950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.926950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.105498 (E_RNA) where: Base-Base interactions energy: -334.828 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.138 local terms energy: -162.138855 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -42.145 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -428.289585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.289585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.333590 (E_RNA) where: Base-Base interactions energy: -297.390 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.893 local terms energy: -130.050052 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -35.170 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -320.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.648060 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.420 local terms energy: -117.817451 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -18.843 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -313.917046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.917046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.031903 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.820 local terms energy: -113.271403 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -13.956 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: 441 Temperature: 1.350000 Total energy: -302.196697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.234149 (E_RNA) where: Base-Base interactions energy: -184.584 where: short stacking energy: -81.805 Base-Backbone interact. energy: -0.069 local terms energy: -117.581456 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -10.335 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -572.027778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101789 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -179.380 Base-Backbone interact. energy: -0.029 local terms energy: -187.334432 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -54.174 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -566.817460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.817460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863776 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -177.066 Base-Backbone interact. energy: -1.268 local terms energy: -167.904863 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -46.335 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -557.767693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840466 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.751 local terms energy: -163.516068 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.155 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: 442 Temperature: 1.050000 Total energy: -524.866163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.888142 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -161.831 Base-Backbone interact. energy: -1.273 local terms energy: -166.665888 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.532 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -499.552412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.552412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636099 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.898 local terms energy: -169.363548 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.733 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: 442 Temperature: 1.150000 Total energy: -429.137762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.137762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.159408 (E_RNA) where: Base-Base interactions energy: -278.106 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.534 local terms energy: -150.519592 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.846 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -353.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.480134 (E_RNA) where: Base-Base interactions energy: -240.074 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.805 local terms energy: -112.600851 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -14.915 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -397.462947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.462947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.534854 (E_RNA) where: Base-Base interactions energy: -262.483 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.617 local terms energy: -134.434537 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -19.696 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -316.715694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.715694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.841980 (E_RNA) where: Base-Base interactions energy: -189.949 where: short stacking energy: -98.020 Base-Backbone interact. energy: 0.570 local terms energy: -127.462563 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -18.350 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -298.763961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.763961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.836191 (E_RNA) where: Base-Base interactions energy: -181.650 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.280 local terms energy: -116.906078 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -15.562 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -572.812077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045579 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.451 local terms energy: -193.546900 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -53.276 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: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -573.977530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996297 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -168.002 Base-Backbone interact. energy: -1.312 local terms energy: -177.873994 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.784 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -561.070470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113427 (E_RNA) where: Base-Base interactions energy: -391.616 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.217 local terms energy: -169.280113 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.325 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -530.398391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.398391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.443890 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.444 local terms energy: -166.873083 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -41.851 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -499.938871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965038 (E_RNA) where: Base-Base interactions energy: -335.524 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.020 local terms energy: -164.420330 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -45.120 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -421.437101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.437101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.508470 (E_RNA) where: Base-Base interactions energy: -280.554 where: short stacking energy: -129.079 Base-Backbone interact. energy: 0.082 local terms energy: -141.035786 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -31.165 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: 443 Temperature: 1.200000 Total energy: -367.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.730532 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -119.315 Base-Backbone interact. energy: -0.241 local terms energy: -123.485839 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -26.352 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -363.147424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.147424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.240391 (E_RNA) where: Base-Base interactions energy: -234.652 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.242 local terms energy: -128.346900 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -30.705 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: 443 Temperature: 1.300000 Total energy: -327.638447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.638447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.691350 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.999 local terms energy: -132.523773 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -18.696 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -314.516294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.755336 (E_RNA) where: Base-Base interactions energy: -183.620 where: short stacking energy: -82.967 Base-Backbone interact. energy: 1.399 local terms energy: -132.534674 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -24.892 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -589.734091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799312 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -174.584 Base-Backbone interact. energy: -2.761 local terms energy: -179.678850 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -51.608 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -553.814274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911998 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.283 local terms energy: -186.138921 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -48.527 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -563.065919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065919 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -177.740 Base-Backbone interact. energy: -0.009 local terms energy: -162.252137 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -543.449984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541155 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.223 local terms energy: -176.299287 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.222 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -499.239322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.239322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.275050 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.596 local terms energy: -162.689830 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.790 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -441.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.944895 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -124.419 Base-Backbone interact. energy: -0.424 local terms energy: -146.544262 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -41.638 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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -409.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.038383 (E_RNA) where: Base-Base interactions energy: -263.750 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.183 local terms energy: -145.105457 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -27.400 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: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -377.773040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.773040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054256 (E_RNA) where: Base-Base interactions energy: -242.624 where: short stacking energy: -107.569 Base-Backbone interact. energy: 0.334 local terms energy: -135.763762 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -24.400 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -336.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.107650 (E_RNA) where: Base-Base interactions energy: -210.955 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.705 local terms energy: -124.447538 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -25.673 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -338.322230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.322230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.766690 (E_RNA) where: Base-Base interactions energy: -227.436 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.675 local terms energy: -110.655834 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -13.217 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -578.912351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.935934 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -177.520 Base-Backbone interact. energy: 1.397 local terms energy: -173.513493 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -50.898 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -558.580467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.611459 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -169.100 Base-Backbone interact. energy: -1.319 local terms energy: -166.059417 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.468 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -531.700006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.700006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787426 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.700 local terms energy: -172.991096 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -47.707 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -558.139812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202469 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.785 local terms energy: -169.389296 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.224 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -507.537551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.537551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576871 (E_RNA) where: Base-Base interactions energy: -337.961 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.903 local terms energy: -168.713145 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -47.648 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -387.024109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.024109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.067967 (E_RNA) where: Base-Base interactions energy: -257.256 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.016 local terms energy: -129.796381 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -22.923 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -411.243449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.243449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.243449 (E_RNA) where: Base-Base interactions energy: -288.569 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.120 local terms energy: -122.553927 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -369.384115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.571874 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.037 local terms energy: -135.334752 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -30.904 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -312.541897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.541897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.570973 (E_RNA) where: Base-Base interactions energy: -189.124 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.527 local terms energy: -122.920061 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -19.332 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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -325.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.713085 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -97.830 Base-Backbone interact. energy: 0.458 local terms energy: -125.628526 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -26.028 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -577.828755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854709 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -180.712 Base-Backbone interact. energy: -0.666 local terms energy: -172.227402 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -45.645 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: 446 Temperature: 0.950000 Total energy: -578.086318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094846 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -163.862 Base-Backbone interact. energy: -3.079 local terms energy: -175.003756 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -49.939 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: 446 Temperature: 1.000000 Total energy: -552.345683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.531971 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -164.429 Base-Backbone interact. energy: -1.274 local terms energy: -174.279961 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.571 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -517.871678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910626 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.433 local terms energy: -171.647535 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -46.761 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -504.203188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283396 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -165.481 Base-Backbone interact. energy: 0.140 local terms energy: -156.054598 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -46.148 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -451.320337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.388936 (E_RNA) where: Base-Base interactions energy: -310.931 where: short stacking energy: -128.094 Base-Backbone interact. energy: 0.154 local terms energy: -140.612374 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -34.412 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: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -465.428711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.428711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.485633 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.342 local terms energy: -147.126658 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -30.310 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -361.717119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.747811 (E_RNA) where: Base-Base interactions energy: -229.795 where: short stacking energy: -105.377 Base-Backbone interact. energy: -0.485 local terms energy: -131.468372 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -24.808 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -363.612699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.612699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714375 (E_RNA) where: Base-Base interactions energy: -245.532 where: short stacking energy: -124.129 Base-Backbone interact. energy: 2.124 local terms energy: -120.307266 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -23.212 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -317.531162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.531162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.551706 (E_RNA) where: Base-Base interactions energy: -188.708 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.222 local terms energy: -128.621217 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -23.345 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -569.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387562 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -177.781 Base-Backbone interact. energy: 0.420 local terms energy: -177.800950 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.276 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -564.260522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.499072 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -173.014 Base-Backbone interact. energy: -1.538 local terms energy: -170.522784 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -46.203 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: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -538.369806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.369806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369806 (E_RNA) where: Base-Base interactions energy: -362.745 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.043 local terms energy: -175.581849 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -494.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221872 (E_RNA) where: Base-Base interactions energy: -327.123 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.342 local terms energy: -167.756591 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -44.066 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -517.657930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756771 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.479 local terms energy: -165.333672 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -45.789 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: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -481.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126599 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.381 local terms energy: -160.030510 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.935 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -455.743211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.785159 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.346 local terms energy: -148.024622 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -39.124 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: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -386.181085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.181085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.185273 (E_RNA) where: Base-Base interactions energy: -246.069 where: short stacking energy: -123.807 Base-Backbone interact. energy: -1.355 local terms energy: -138.761897 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.716 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -375.708548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.708548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737968 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -114.925 Base-Backbone interact. energy: -1.249 local terms energy: -129.063293 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -16.637 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -352.428538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.428538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.524913 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.147 local terms energy: -122.551162 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -25.712 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: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -580.091202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121692 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.445 local terms energy: -177.319974 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -48.736 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -564.039932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063203 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.217 local terms energy: -180.277683 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -51.202 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: 448 Temperature: 1.000000 Total energy: -534.867355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915998 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.281 local terms energy: -169.212319 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.567 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -498.448946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557111 (E_RNA) where: Base-Base interactions energy: -336.037 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.175 local terms energy: -162.345358 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -46.078 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -507.410133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.410133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410133 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.164 local terms energy: -169.118130 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -506.907203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.262139 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.147 local terms energy: -158.446164 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -41.279 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -430.642490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.642490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.803779 (E_RNA) where: Base-Base interactions energy: -286.434 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.497 local terms energy: -143.872520 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -30.103 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: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -372.383125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.383125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383125 (E_RNA) where: Base-Base interactions energy: -244.350 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.142 local terms energy: -127.891723 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -314.620026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.620026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.743341 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -96.527 Base-Backbone interact. energy: 2.035 local terms energy: -123.533298 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -14.839 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: 448 Temperature: 1.350000 Total energy: -320.603319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.603319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.743607 (E_RNA) where: Base-Base interactions energy: -194.571 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.608 local terms energy: -125.564980 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -26.091 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -580.243619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313543 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -173.691 Base-Backbone interact. energy: -2.002 local terms energy: -182.036343 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -54.131 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -559.674692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749919 (E_RNA) where: Base-Base interactions energy: -381.784 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.691 local terms energy: -177.274248 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.311 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -548.030733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172916 (E_RNA) where: Base-Base interactions energy: -377.505 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.889 local terms energy: -169.778711 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.609 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -510.881695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.881695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.909433 (E_RNA) where: Base-Base interactions energy: -343.237 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.152 local terms energy: -167.519453 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -43.261 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -510.692680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827492 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.010 local terms energy: -168.147653 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.999 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -495.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352098 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.203 local terms energy: -154.805989 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -41.947 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -402.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043486 (E_RNA) where: Base-Base interactions energy: -282.383 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.085 local terms energy: -120.574833 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -26.762 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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -351.235519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.235519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.272408 (E_RNA) where: Base-Base interactions energy: -217.131 where: short stacking energy: -107.102 Base-Backbone interact. energy: 0.839 local terms energy: -134.980467 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -18.941 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -316.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942463 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -99.646 Base-Backbone interact. energy: -1.539 local terms energy: -129.118081 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -20.347 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -298.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.394107 (E_RNA) where: Base-Base interactions energy: -180.821 where: short stacking energy: -82.804 Base-Backbone interact. energy: 0.658 local terms energy: -118.230866 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -13.637 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -586.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309695 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -177.226 Base-Backbone interact. energy: -3.183 local terms energy: -177.198074 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -560.055260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123563 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.651 local terms energy: -178.204210 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.210 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -542.334502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399833 (E_RNA) where: Base-Base interactions energy: -361.215 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.742 local terms energy: -180.443760 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -44.732 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: 450 Temperature: 1.050000 Total energy: -523.512570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.512570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582369 (E_RNA) where: Base-Base interactions energy: -348.378 where: short stacking energy: -171.086 Base-Backbone interact. energy: 0.696 local terms energy: -175.900278 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -45.246 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -519.667551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.869564 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -163.594 Base-Backbone interact. energy: 0.254 local terms energy: -156.337609 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -46.447 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -465.861168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.861168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961827 (E_RNA) where: Base-Base interactions energy: -324.633 where: short stacking energy: -140.605 Base-Backbone interact. energy: 2.273 local terms energy: -143.601684 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -41.694 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -394.035666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.246250 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -118.637 Base-Backbone interact. energy: 1.867 local terms energy: -147.829838 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -30.173 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -360.184629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314293 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.476 local terms energy: -132.046118 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -23.104 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -309.697207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.697207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.936774 (E_RNA) where: Base-Base interactions energy: -178.937 where: short stacking energy: -82.119 Base-Backbone interact. energy: -0.863 local terms energy: -130.136272 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -11.454 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: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -312.554331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.554331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.799649 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -104.847 Base-Backbone interact. energy: 0.751 local terms energy: -107.860958 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -9.615 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -584.266701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326407 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.563 local terms energy: -178.973173 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -52.868 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -579.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.563401 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.719 local terms energy: -182.990485 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -52.117 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -528.571138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.687316 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.128 local terms energy: -170.704685 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.282 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -528.535801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693661 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.416 local terms energy: -173.294952 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.892 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -508.380741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392522 (E_RNA) where: Base-Base interactions energy: -345.272 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.317 local terms energy: -162.803015 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.419 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -469.938771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.938771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101515 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.891 local terms energy: -160.529316 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -37.463 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -399.652870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.799842 (E_RNA) where: Base-Base interactions energy: -259.831 where: short stacking energy: -121.602 Base-Backbone interact. energy: 0.773 local terms energy: -140.741867 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -27.081 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -378.555152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588213 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -120.208 Base-Backbone interact. energy: 3.088 local terms energy: -137.322835 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.243 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -307.746956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.905931 (E_RNA) where: Base-Base interactions energy: -194.413 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.520 local terms energy: -112.973343 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -13.447 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -325.569726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645998 (E_RNA) where: Base-Base interactions energy: -204.641 where: short stacking energy: -88.411 Base-Backbone interact. energy: -0.279 local terms energy: -120.726094 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -13.372 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: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -584.723262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737213 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.507 local terms energy: -190.735066 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.774 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -585.877697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966695 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.614 local terms energy: -190.748837 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -55.378 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -542.531745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557639 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.676 local terms energy: -169.524984 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -521.516874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557687 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.201 local terms energy: -170.093915 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.667 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: 452 Temperature: 1.100000 Total energy: -489.161621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.189372 (E_RNA) where: Base-Base interactions energy: -327.322 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.060 local terms energy: -161.807253 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -482.689635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002966 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -146.988 Base-Backbone interact. energy: -1.637 local terms energy: -160.181873 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -34.220 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -412.741045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.937118 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.171 local terms energy: -149.514910 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -35.027 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -401.504522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557915 (E_RNA) where: Base-Base interactions energy: -270.860 where: short stacking energy: -130.542 Base-Backbone interact. energy: 0.792 local terms energy: -131.489979 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -32.574 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -347.041563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190931 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.119 local terms energy: -143.282352 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -24.398 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -323.208654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.659427 (E_RNA) where: Base-Base interactions energy: -207.544 where: short stacking energy: -94.411 Base-Backbone interact. energy: 2.739 local terms energy: -118.854329 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -585.187612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241507 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -171.317 Base-Backbone interact. energy: -2.534 local terms energy: -177.614622 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -44.024 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -571.810448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.810448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884263 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.219 local terms energy: -181.459201 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.750 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: 453 Temperature: 1.000000 Total energy: -531.826931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142516 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.302 local terms energy: -171.338892 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.212 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -518.698334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755287 (E_RNA) where: Base-Base interactions energy: -354.993 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.597 local terms energy: -163.165647 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -42.446 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: 453 Temperature: 1.100000 Total energy: -485.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.034126 (E_RNA) where: Base-Base interactions energy: -326.289 where: short stacking energy: -166.764 Base-Backbone interact. energy: 2.195 local terms energy: -161.940296 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -44.513 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -427.051604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.051604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.145293 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.495 local terms energy: -152.908619 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -29.357 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -439.998747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.998747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.023229 (E_RNA) where: Base-Base interactions energy: -296.905 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.024 local terms energy: -143.093908 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -42.447 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -402.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.854193 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.380 local terms energy: -141.248733 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -24.469 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -360.038758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.038758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.163980 (E_RNA) where: Base-Base interactions energy: -237.306 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.278 local terms energy: -122.579839 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.530 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -303.213646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.213646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.408323 (E_RNA) where: Base-Base interactions energy: -189.134 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.510 local terms energy: -113.764415 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -14.454 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -581.813076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.813076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851809 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -182.695 Base-Backbone interact. energy: -0.118 local terms energy: -188.639401 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -54.531 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: 454 Temperature: 0.950000 Total energy: -572.941646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015723 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -167.731 Base-Backbone interact. energy: -1.725 local terms energy: -190.515893 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -49.454 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -567.358671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.387717 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.703 local terms energy: -174.551504 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.631 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -495.746623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.868535 (E_RNA) where: Base-Base interactions energy: -330.446 where: short stacking energy: -150.559 Base-Backbone interact. energy: 0.260 local terms energy: -165.682832 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -41.120 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -503.535509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559021 (E_RNA) where: Base-Base interactions energy: -317.152 where: short stacking energy: -158.702 Base-Backbone interact. energy: 1.170 local terms energy: -187.576292 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -48.142 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: 454 Temperature: 1.150000 Total energy: -435.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.732502 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.164 local terms energy: -150.446738 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -39.943 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -362.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243730 (E_RNA) where: Base-Base interactions energy: -220.106 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.595 local terms energy: -141.543255 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -19.610 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -419.991098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.991098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.114990 (E_RNA) where: Base-Base interactions energy: -270.835 where: short stacking energy: -126.164 Base-Backbone interact. energy: 0.357 local terms energy: -149.637234 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -38.054 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -361.578430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670911 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.772 local terms energy: -119.481381 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -23.249 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -317.412689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575199 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -94.939 Base-Backbone interact. energy: -1.583 local terms energy: -120.691300 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -18.764 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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -584.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206133 (E_RNA) where: Base-Base interactions energy: -397.888 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.993 local terms energy: -185.325731 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -55.581 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -571.777961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.777961 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -165.184 Base-Backbone interact. energy: -3.394 local terms energy: -170.390047 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -544.345130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345130 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.641 local terms energy: -170.674257 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -477.794118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.794118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.846620 (E_RNA) where: Base-Base interactions energy: -333.320 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.273 local terms energy: -144.254575 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -35.940 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -478.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163840 (E_RNA) where: Base-Base interactions energy: -311.551 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.263 local terms energy: -166.350394 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -39.253 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -416.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822836 (E_RNA) where: Base-Base interactions energy: -278.059 where: short stacking energy: -124.948 Base-Backbone interact. energy: 0.282 local terms energy: -139.045587 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -31.703 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: 455 Temperature: 1.200000 Total energy: -390.853471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.853471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.857274 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.181 local terms energy: -138.817154 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -30.300 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -423.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918592 (E_RNA) where: Base-Base interactions energy: -273.302 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.983 local terms energy: -149.633889 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -32.927 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -350.766922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.766922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998500 (E_RNA) where: Base-Base interactions energy: -213.037 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.462 local terms energy: -137.499337 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -20.509 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: 455 Temperature: 1.350000 Total energy: -313.871937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.871937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.015822 (E_RNA) where: Base-Base interactions energy: -196.564 where: short stacking energy: -85.386 Base-Backbone interact. energy: -0.366 local terms energy: -117.085696 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -7.697 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -592.391868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404831 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -182.439 Base-Backbone interact. energy: -0.181 local terms energy: -192.760920 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -55.771 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -561.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653647 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.578 local terms energy: -175.689254 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -528.504041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507970 (E_RNA) where: Base-Base interactions energy: -358.226 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.225 local terms energy: -170.057025 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.388 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: 456 Temperature: 1.050000 Total energy: -482.218486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.218486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218486 (E_RNA) where: Base-Base interactions energy: -312.922 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.307 local terms energy: -168.989006 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -464.756629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.756629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888103 (E_RNA) where: Base-Base interactions energy: -316.153 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.617 local terms energy: -148.118240 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -45.141 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: 456 Temperature: 1.150000 Total energy: -388.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.309106 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -110.773 Base-Backbone interact. energy: -1.094 local terms energy: -136.601588 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -25.501 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: 456 Temperature: 1.200000 Total energy: -436.583479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.583479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.613431 (E_RNA) where: Base-Base interactions energy: -281.767 where: short stacking energy: -130.826 Base-Backbone interact. energy: 0.079 local terms energy: -154.925911 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -34.482 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: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -361.717881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.811403 (E_RNA) where: Base-Base interactions energy: -221.299 where: short stacking energy: -105.209 Base-Backbone interact. energy: -1.289 local terms energy: -139.223061 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -25.380 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: 456 Temperature: 1.300000 Total energy: -325.054639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.094689 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -92.993 Base-Backbone interact. energy: 0.078 local terms energy: -114.278162 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -17.874 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -352.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.949960 (E_RNA) where: Base-Base interactions energy: -224.296 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.234 local terms energy: -128.419199 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -25.298 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -560.724532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779387 (E_RNA) where: Base-Base interactions energy: -384.558 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.982 local terms energy: -175.239593 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.661 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -556.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476132 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.191 local terms energy: -173.257472 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -45.019 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -534.846864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125844 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -180.482 Base-Backbone interact. energy: -0.761 local terms energy: -172.171577 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.895 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: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -508.847589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.847589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.867948 (E_RNA) where: Base-Base interactions energy: -338.009 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.316 local terms energy: -170.542824 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -48.941 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: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -473.794626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.824679 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.204 local terms energy: -150.640571 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.378 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -435.536701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.536701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.614167 (E_RNA) where: Base-Base interactions energy: -284.495 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.092 local terms energy: -151.027270 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.398 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: 457 Temperature: 1.200000 Total energy: -409.513136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.513136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.778390 (E_RNA) where: Base-Base interactions energy: -265.516 where: short stacking energy: -121.980 Base-Backbone interact. energy: 2.749 local terms energy: -147.011313 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -33.259 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -348.670466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.670466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.670466 (E_RNA) where: Base-Base interactions energy: -230.408 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.528 local terms energy: -117.735010 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -348.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350743 (E_RNA) where: Base-Base interactions energy: -226.988 where: short stacking energy: -110.195 Base-Backbone interact. energy: -1.612 local terms energy: -119.750781 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -19.841 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -327.834346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.869080 (E_RNA) where: Base-Base interactions energy: -210.239 where: short stacking energy: -97.485 Base-Backbone interact. energy: 0.655 local terms energy: -118.285398 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -17.185 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -570.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.550830 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -171.844 Base-Backbone interact. energy: 0.516 local terms energy: -176.758363 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -46.459 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -546.717186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723195 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.258 local terms energy: -169.673637 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -45.526 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -527.024126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.024126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.239138 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -176.305 Base-Backbone interact. energy: -0.012 local terms energy: -185.831984 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -55.381 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: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -528.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.893315 (E_RNA) where: Base-Base interactions energy: -353.294 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.229 local terms energy: -175.370207 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -468.822381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.822381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877217 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -148.847 Base-Backbone interact. energy: 0.021 local terms energy: -145.179912 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.996 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -427.858902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.865410 (E_RNA) where: Base-Base interactions energy: -278.714 where: short stacking energy: -132.881 Base-Backbone interact. energy: 0.343 local terms energy: -149.494801 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.287 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -367.737528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883249 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -117.407 Base-Backbone interact. energy: 0.649 local terms energy: -135.996589 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -25.486 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -404.081841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.082223 (E_RNA) where: Base-Base interactions energy: -250.569 where: short stacking energy: -112.842 Base-Backbone interact. energy: -1.508 local terms energy: -152.005875 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -320.252308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.252308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271582 (E_RNA) where: Base-Base interactions energy: -192.522 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.133 local terms energy: -127.616512 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -19.343 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -316.597021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.597021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.626544 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -92.966 Base-Backbone interact. energy: 0.946 local terms energy: -120.372302 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -12.720 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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -568.603717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812837 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.323 local terms energy: -178.547024 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -44.191 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: 459 Temperature: 0.950000 Total energy: -531.133324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.138045 (E_RNA) where: Base-Base interactions energy: -346.663 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.004 local terms energy: -184.471002 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -57.893 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -539.220964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243287 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.214 local terms energy: -175.763187 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.316 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: 459 Temperature: 1.050000 Total energy: -526.379835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.379835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.401946 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.740 local terms energy: -168.331667 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -46.335 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -468.761188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.777553 (E_RNA) where: Base-Base interactions energy: -319.838 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.519 local terms energy: -148.419787 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.086 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -456.936221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.936221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.320324 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.859 local terms energy: -157.006413 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -37.338 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -359.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.503037 (E_RNA) where: Base-Base interactions energy: -232.648 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.445 local terms energy: -126.410204 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -13.449 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -362.284676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.491049 (E_RNA) where: Base-Base interactions energy: -236.408 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.468 local terms energy: -125.615631 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -19.963 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: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -315.313725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.313725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.527185 (E_RNA) where: Base-Base interactions energy: -190.474 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.276 local terms energy: -124.777009 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -22.118 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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -322.658270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.658270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.675785 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.866 local terms energy: -122.088280 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -11.160 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -571.278198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319195 (E_RNA) where: Base-Base interactions energy: -387.260 where: short stacking energy: -166.562 Base-Backbone interact. energy: -1.891 local terms energy: -182.167560 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -47.390 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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -539.244349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.271214 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.174 local terms energy: -173.917735 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -45.243 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -548.692288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824670 (E_RNA) where: Base-Base interactions energy: -374.344 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.255 local terms energy: -174.225642 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.536 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -526.120028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.120028 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.154 local terms energy: -167.944718 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -502.009848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.009848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.027221 (E_RNA) where: Base-Base interactions energy: -322.075 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.157 local terms energy: -179.795267 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.770 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -464.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.050870 (E_RNA) where: Base-Base interactions energy: -313.080 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.146 local terms energy: -151.824780 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -42.091 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -391.330899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.330899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.548505 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -110.797 Base-Backbone interact. energy: 0.641 local terms energy: -136.433923 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -26.649 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: 460 Temperature: 1.250000 Total energy: -353.982150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040076 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -101.000 Base-Backbone interact. energy: -1.145 local terms energy: -133.309490 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -22.429 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -298.677281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.677281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733172 (E_RNA) where: Base-Base interactions energy: -188.784 where: short stacking energy: -93.591 Base-Backbone interact. energy: -1.311 local terms energy: -108.638640 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -13.180 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -296.471338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.471338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481642 (E_RNA) where: Base-Base interactions energy: -177.900 where: short stacking energy: -83.303 Base-Backbone interact. energy: 1.248 local terms energy: -119.829579 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -17.592 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -573.068627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070001 (E_RNA) where: Base-Base interactions energy: -386.570 where: short stacking energy: -170.105 Base-Backbone interact. energy: 0.311 local terms energy: -186.810956 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.613 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -561.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170729 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.216 local terms energy: -173.317731 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -533.550968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698702 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.701 local terms energy: -176.102315 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -46.204 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -506.837436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846702 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.555 local terms energy: -159.301723 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.372 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: 461 Temperature: 1.100000 Total energy: -501.029261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.029261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179496 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.240 local terms energy: -174.574894 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.737 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: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -453.599378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.599378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.630016 (E_RNA) where: Base-Base interactions energy: -297.937 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.240 local terms energy: -155.452859 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -35.107 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -370.864903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.864903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.931949 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.510 local terms energy: -135.436235 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -21.844 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: 461 Temperature: 1.250000 Total energy: -369.985760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.985760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.038737 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.548 local terms energy: -138.989478 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -28.007 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -302.822938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.822938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.848810 (E_RNA) where: Base-Base interactions energy: -194.664 where: short stacking energy: -82.628 Base-Backbone interact. energy: 1.724 local terms energy: -109.908795 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -12.319 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -320.669388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.669388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.839762 (E_RNA) where: Base-Base interactions energy: -219.800 where: short stacking energy: -118.850 Base-Backbone interact. energy: 1.708 local terms energy: -102.747782 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -18.269 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: 462 Temperature: 0.900000 Total energy: -575.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498331 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.482 local terms energy: -177.417645 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.898 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -542.948882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.984896 (E_RNA) where: Base-Base interactions energy: -367.448 where: short stacking energy: -175.338 Base-Backbone interact. energy: -2.251 local terms energy: -173.286195 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -47.090 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -538.115950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.115950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121637 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.332 local terms energy: -176.649127 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.459 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: 462 Temperature: 1.050000 Total energy: -522.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821449 (E_RNA) where: Base-Base interactions energy: -363.295 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.430 local terms energy: -159.096471 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -50.601 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: 462 Temperature: 1.100000 Total energy: -496.776473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.851028 (E_RNA) where: Base-Base interactions energy: -324.733 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.296 local terms energy: -171.821923 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.049 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -436.536340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.536340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563717 (E_RNA) where: Base-Base interactions energy: -296.625 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.154 local terms energy: -139.784795 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -35.353 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -362.252670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.252670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.331448 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.271 local terms energy: -129.628762 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -18.587 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -390.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861768 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.440 local terms energy: -145.118932 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -31.917 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: 462 Temperature: 1.300000 Total energy: -308.444295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465383 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -93.677 Base-Backbone interact. energy: 1.528 local terms energy: -112.562141 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -15.488 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -301.743650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.743650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.125287 (E_RNA) where: Base-Base interactions energy: -186.990 where: short stacking energy: -92.110 Base-Backbone interact. energy: 0.027 local terms energy: -115.162298 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -16.980 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -563.192015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.192015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244722 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -157.712 Base-Backbone interact. energy: -1.390 local terms energy: -177.363808 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -42.923 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -555.446646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564767 (E_RNA) where: Base-Base interactions energy: -372.194 where: short stacking energy: -168.592 Base-Backbone interact. energy: -1.101 local terms energy: -182.269127 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -46.661 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -533.434718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601495 (E_RNA) where: Base-Base interactions energy: -351.304 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.629 local terms energy: -181.669030 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.504 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -531.995350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995350 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -158.949 Base-Backbone interact. energy: -1.349 local terms energy: -164.808791 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -515.513475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.834761 (E_RNA) where: Base-Base interactions energy: -334.681 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.332 local terms energy: -180.822528 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -51.890 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -422.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.311302 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.162 local terms energy: -139.287625 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.778 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: 463 Temperature: 1.200000 Total energy: -387.759812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.759812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055493 (E_RNA) where: Base-Base interactions energy: -260.417 where: short stacking energy: -124.908 Base-Backbone interact. energy: -0.381 local terms energy: -127.257330 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.009 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -351.640836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.640836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933574 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.421 local terms energy: -127.867412 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -27.540 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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -301.105588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.105588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.145843 (E_RNA) where: Base-Base interactions energy: -192.392 where: short stacking energy: -76.964 Base-Backbone interact. energy: 4.989 local terms energy: -113.743091 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -9.248 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: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -308.861472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.861472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.972231 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.356 local terms energy: -128.210646 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -16.322 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -558.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228359 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.315 local terms energy: -178.694647 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.439 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: 464 Temperature: 0.950000 Total energy: -562.717450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776182 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.511 local terms energy: -166.848871 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -43.865 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -563.692829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692829 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -178.289 Base-Backbone interact. energy: -0.151 local terms energy: -176.863248 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -536.046241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100172 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.559 local terms energy: -181.139753 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -53.641 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -515.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.239344 (E_RNA) where: Base-Base interactions energy: -340.646 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.041 local terms energy: -174.551626 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -51.464 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -434.684785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.684785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745309 (E_RNA) where: Base-Base interactions energy: -287.886 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.253 local terms energy: -146.606431 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -28.537 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -419.060977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.060977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.148784 (E_RNA) where: Base-Base interactions energy: -279.018 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.362 local terms energy: -139.767973 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -31.411 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -356.635263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.716707 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.999 local terms energy: -126.062084 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -18.408 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -327.867790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.867790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.019114 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.758 local terms energy: -132.555378 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -19.818 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -298.101507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.101507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297733 (E_RNA) where: Base-Base interactions energy: -185.165 where: short stacking energy: -92.779 Base-Backbone interact. energy: 0.185 local terms energy: -113.317694 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -15.129 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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -558.635154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.635154 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -175.177 Base-Backbone interact. energy: -1.072 local terms energy: -172.303818 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -581.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377416 (E_RNA) where: Base-Base interactions energy: -401.812 where: short stacking energy: -170.991 Base-Backbone interact. energy: -1.017 local terms energy: -178.548398 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -51.760 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: 465 Temperature: 1.000000 Total energy: -560.936339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940542 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.388 local terms energy: -171.205836 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -49.925 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -531.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.834482 (E_RNA) where: Base-Base interactions energy: -346.940 where: short stacking energy: -163.212 Base-Backbone interact. energy: 0.366 local terms energy: -185.260316 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -483.762595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937942 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.564 local terms energy: -166.135088 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -40.754 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -445.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.278928 (E_RNA) where: Base-Base interactions energy: -285.038 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.320 local terms energy: -159.921694 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -37.275 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -419.177318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.177318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.304289 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.475 local terms energy: -145.393396 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -35.745 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: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -315.255264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.255264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381956 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.378 local terms energy: -114.593918 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -16.215 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -327.260182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.260182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.514679 (E_RNA) where: Base-Base interactions energy: -194.304 where: short stacking energy: -98.962 Base-Backbone interact. energy: 1.011 local terms energy: -134.221438 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -16.705 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -307.571185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.571185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.597845 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -98.432 Base-Backbone interact. energy: -1.016 local terms energy: -111.930192 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -11.818 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -571.783238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.783238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837857 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -179.165 Base-Backbone interact. energy: -1.471 local terms energy: -180.581710 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.201 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -558.902371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006041 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.475 local terms energy: -176.160129 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -45.516 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -538.715857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.737307 (E_RNA) where: Base-Base interactions energy: -350.269 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.380 local terms energy: -188.088830 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -47.538 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: 466 Temperature: 1.050000 Total energy: -553.785486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868608 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -160.835 Base-Backbone interact. energy: -1.113 local terms energy: -178.008444 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -50.499 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -472.913415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.943711 (E_RNA) where: Base-Base interactions energy: -300.955 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.358 local terms energy: -171.630486 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -40.462 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -439.248040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.248040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.365504 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.476 local terms energy: -146.440590 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -41.429 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -356.181723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.181723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283865 (E_RNA) where: Base-Base interactions energy: -237.076 where: short stacking energy: -111.399 Base-Backbone interact. energy: 1.791 local terms energy: -120.998580 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -25.175 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -416.654176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.654176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.668706 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.266 local terms energy: -150.955688 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -31.073 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -324.118489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.192355 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -89.137 Base-Backbone interact. energy: -1.043 local terms energy: -116.466478 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -11.951 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -305.771122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.771122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.184683 (E_RNA) where: Base-Base interactions energy: -189.327 where: short stacking energy: -82.821 Base-Backbone interact. energy: -2.776 local terms energy: -114.080924 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -15.870 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: 467 Temperature: 0.900000 Total energy: -565.083191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213722 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -172.947 Base-Backbone interact. energy: -1.608 local terms energy: -177.655342 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -48.850 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -553.830667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884681 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.201 local terms energy: -174.637051 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -47.442 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: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -543.803277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806324 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -180.460 Base-Backbone interact. energy: -0.378 local terms energy: -170.564743 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -52.700 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -509.404509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.501575 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.001 local terms energy: -180.043791 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -52.332 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -506.922784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.922784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.951277 (E_RNA) where: Base-Base interactions energy: -350.795 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.193 local terms energy: -155.963162 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -41.762 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -454.590240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.590240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.689044 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -148.725 Base-Backbone interact. energy: 1.528 local terms energy: -151.384052 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.875 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -339.603715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.603715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.603715 (E_RNA) where: Base-Base interactions energy: -213.578 where: short stacking energy: -89.898 Base-Backbone interact. energy: -1.154 local terms energy: -124.871779 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -415.424629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.424629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.715840 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.849 local terms energy: -150.928736 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -32.429 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -348.985780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.985780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.372201 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -106.742 Base-Backbone interact. energy: -1.369 local terms energy: -121.474116 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -29.950 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -305.600630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.600630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.811864 (E_RNA) where: Base-Base interactions energy: -178.393 where: short stacking energy: -89.667 Base-Backbone interact. energy: 0.086 local terms energy: -127.504862 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -13.641 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: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -573.029979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107977 (E_RNA) where: Base-Base interactions energy: -379.290 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.524 local terms energy: -193.293405 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -52.461 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: 468 Temperature: 0.950000 Total energy: -564.259905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.369292 (E_RNA) where: Base-Base interactions energy: -399.998 where: short stacking energy: -180.403 Base-Backbone interact. energy: -0.542 local terms energy: -163.828743 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -48.098 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: -524.561636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.561636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.826091 (E_RNA) where: Base-Base interactions energy: -344.392 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.162 local terms energy: -180.273070 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.631 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: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -529.782129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820080 (E_RNA) where: Base-Base interactions energy: -357.181 where: short stacking energy: -162.373 Base-Backbone interact. energy: 0.257 local terms energy: -172.896398 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -44.909 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -472.333513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.333513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.373245 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.588 local terms energy: -173.485359 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -40.695 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -488.407184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.475172 (E_RNA) where: Base-Base interactions energy: -334.388 where: short stacking energy: -147.838 Base-Backbone interact. energy: 0.407 local terms energy: -154.494311 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -36.124 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -420.540278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.637483 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.657 local terms energy: -152.092862 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -35.750 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -362.715931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.715931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985541 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.300 local terms energy: -129.988672 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -25.654 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -309.586565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.586565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.802522 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -97.976 Base-Backbone interact. energy: -0.108 local terms energy: -118.828431 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -26.160 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -308.005846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.005846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141487 (E_RNA) where: Base-Base interactions energy: -198.905 where: short stacking energy: -91.162 Base-Backbone interact. energy: 1.392 local terms energy: -110.628843 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -17.195 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: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -560.887671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917325 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -178.372 Base-Backbone interact. energy: -0.336 local terms energy: -181.775345 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.544 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: 469 Temperature: 0.950000 Total energy: -554.262365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354216 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -171.687 Base-Backbone interact. energy: 0.025 local terms energy: -178.320576 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.473 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -533.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.662533 (E_RNA) where: Base-Base interactions energy: -357.538 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.264 local terms energy: -175.860259 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -55.488 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -502.109694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.109694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119886 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.108 local terms energy: -158.194989 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -46.439 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -511.958446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.163991 (E_RNA) where: Base-Base interactions energy: -355.897 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.206 local terms energy: -156.060935 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -45.690 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: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -419.152531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.152531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.221661 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.044 local terms energy: -143.716652 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.388 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -482.041459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.041459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096642 (E_RNA) where: Base-Base interactions energy: -322.359 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.239 local terms energy: -159.498218 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -31.035 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -324.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.830247 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.463 local terms energy: -102.107445 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -319.540223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.540223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.574329 (E_RNA) where: Base-Base interactions energy: -203.385 where: short stacking energy: -97.121 Base-Backbone interact. energy: -1.648 local terms energy: -114.541813 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -16.132 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -302.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092590 (E_RNA) where: Base-Base interactions energy: -183.559 where: short stacking energy: -87.139 Base-Backbone interact. energy: 0.084 local terms energy: -119.617431 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -8.673 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330127 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -168.451 Base-Backbone interact. energy: -1.073 local terms energy: -175.009134 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.337 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -555.686853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686853 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.070 local terms energy: -176.313147 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -527.915139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.936936 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.107 local terms energy: -182.600358 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -53.813 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -514.465364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.579189 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.112 local terms energy: -172.882302 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -46.824 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: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -512.473368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500310 (E_RNA) where: Base-Base interactions energy: -349.020 where: short stacking energy: -164.018 Base-Backbone interact. energy: 0.193 local terms energy: -163.673332 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -51.856 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -449.768734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.768734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.812400 (E_RNA) where: Base-Base interactions energy: -296.868 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.097 local terms energy: -152.847103 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -40.352 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: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -427.434690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.434690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.568804 (E_RNA) where: Base-Base interactions energy: -282.655 where: short stacking energy: -118.224 Base-Backbone interact. energy: 0.928 local terms energy: -145.841703 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -30.689 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -323.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123286 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -83.730 Base-Backbone interact. energy: 0.299 local terms energy: -130.894632 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.841 (S_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: 470 Temperature: 1.300000 Total energy: -325.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.356928 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.186 local terms energy: -101.076718 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -8.847 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: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -303.635132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.635132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.635934 (E_RNA) where: Base-Base interactions energy: -188.327 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.640 local terms energy: -114.668983 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -15.672 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -571.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494319 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -174.210 Base-Backbone interact. energy: -1.597 local terms energy: -170.371861 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -561.906768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949329 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.297 local terms energy: -181.877496 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -48.553 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: 471 Temperature: 1.000000 Total energy: -533.995442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381705 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -183.568 Base-Backbone interact. energy: -0.083 local terms energy: -178.117050 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -56.113 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -515.026889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.026889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.125849 (E_RNA) where: Base-Base interactions energy: -339.691 where: short stacking energy: -150.649 Base-Backbone interact. energy: -1.972 local terms energy: -173.463320 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -45.198 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -518.372089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.456150 (E_RNA) where: Base-Base interactions energy: -350.000 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.050 local terms energy: -168.406322 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -46.819 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: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -439.258762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.258762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.344567 (E_RNA) where: Base-Base interactions energy: -292.240 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.578 local terms energy: -146.526785 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.186 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: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -395.272154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.272154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.301867 (E_RNA) where: Base-Base interactions energy: -274.015 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.410 local terms energy: -120.877366 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -27.790 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -350.480512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.480512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.870198 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.361 local terms energy: -123.925384 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -23.153 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -312.772280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.772280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.832123 (E_RNA) where: Base-Base interactions energy: -204.152 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.279 local terms energy: -108.401304 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -15.168 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -292.302775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.499091 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -82.687 Base-Backbone interact. energy: 0.482 local terms energy: -109.061353 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -12.879 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -573.643486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813696 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -175.062 Base-Backbone interact. energy: -1.055 local terms energy: -182.501437 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.775 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -544.019404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127740 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -164.344 Base-Backbone interact. energy: 0.046 local terms energy: -171.340012 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -47.858 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -523.989315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.098608 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -172.942 Base-Backbone interact. energy: 0.184 local terms energy: -167.163324 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.393 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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -514.613320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725549 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.642 local terms energy: -172.105410 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.043 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -521.215882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.295601 (E_RNA) where: Base-Base interactions energy: -364.416 where: short stacking energy: -166.819 Base-Backbone interact. energy: 4.301 local terms energy: -161.180293 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -44.820 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -400.115122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.115122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.384170 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.623 local terms energy: -151.260850 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -34.100 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -357.581750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.646880 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.221 local terms energy: -124.305069 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -25.985 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: 472 Temperature: 1.250000 Total energy: -344.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.875342 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -102.185 Base-Backbone interact. energy: -1.758 local terms energy: -116.020332 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -20.744 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: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -302.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.330134 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -84.556 Base-Backbone interact. energy: -1.265 local terms energy: -107.439792 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -9.855 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -294.071638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.071638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.160980 (E_RNA) where: Base-Base interactions energy: -174.596 where: short stacking energy: -75.989 Base-Backbone interact. energy: 1.006 local terms energy: -120.570817 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -10.931 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -565.940709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.216184 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -171.844 Base-Backbone interact. energy: -1.568 local terms energy: -184.252785 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -51.407 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: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -545.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439535 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.404 local terms energy: -161.221787 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -43.079 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -531.046191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.046191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156867 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.041 local terms energy: -172.539018 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -47.148 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -522.475474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645060 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.215 local terms energy: -160.117422 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.201 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: 473 Temperature: 1.100000 Total energy: -494.003936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.003936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074677 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.363 local terms energy: -161.445640 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -42.825 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -385.687484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.749501 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.475 local terms energy: -138.369839 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -27.806 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -327.704853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.763170 (E_RNA) where: Base-Base interactions energy: -213.397 where: short stacking energy: -116.380 Base-Backbone interact. energy: -1.011 local terms energy: -113.354913 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -20.348 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -338.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107178 (E_RNA) where: Base-Base interactions energy: -212.057 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.050 local terms energy: -126.999677 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -26.336 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: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -323.556236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.814935 (E_RNA) where: Base-Base interactions energy: -204.979 where: short stacking energy: -99.985 Base-Backbone interact. energy: -0.840 local terms energy: -117.995837 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -16.368 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: 473 Temperature: 1.350000 Total energy: -299.239601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.239601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.328663 (E_RNA) where: Base-Base interactions energy: -185.370 where: short stacking energy: -95.601 Base-Backbone interact. energy: 1.123 local terms energy: -115.082089 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -21.172 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -566.938805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998462 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.297 local terms energy: -185.619574 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.401 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -549.836897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894549 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.790 local terms energy: -169.046405 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -49.453 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -532.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442274 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -165.780 Base-Backbone interact. energy: 1.442 local terms energy: -186.841666 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.115 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -527.851204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.064593 (E_RNA) where: Base-Base interactions energy: -358.130 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.233 local terms energy: -169.701518 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -45.355 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -514.859140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.859140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011151 (E_RNA) where: Base-Base interactions energy: -339.439 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.425 local terms energy: -175.147481 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.735 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -383.560170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616754 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -115.503 Base-Backbone interact. energy: 0.115 local terms energy: -129.130725 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -17.554 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -384.792253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.928116 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.338 local terms energy: -145.684796 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -33.158 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -353.179928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.179928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.260658 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -96.042 Base-Backbone interact. energy: 1.313 local terms energy: -138.464161 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -19.981 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -322.555361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.555361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.628326 (E_RNA) where: Base-Base interactions energy: -203.431 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.420 local terms energy: -118.777205 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -22.565 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -299.613816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.613816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.810400 (E_RNA) where: Base-Base interactions energy: -197.127 where: short stacking energy: -97.052 Base-Backbone interact. energy: 0.419 local terms energy: -103.101725 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -9.785 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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -576.531101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554921 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -173.132 Base-Backbone interact. energy: -2.245 local terms energy: -192.773726 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -55.703 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -546.167190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.167190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.283901 (E_RNA) where: Base-Base interactions energy: -375.512 where: short stacking energy: -191.365 Base-Backbone interact. energy: -0.130 local terms energy: -170.641849 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -54.318 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -538.934653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985065 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -163.733 Base-Backbone interact. energy: -1.279 local terms energy: -174.600545 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -47.629 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -517.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.492282 (E_RNA) where: Base-Base interactions energy: -359.396 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.047 local terms energy: -158.049583 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.957 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -504.802077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.802077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980910 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.676 local terms energy: -165.847576 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -45.278 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -441.265416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.265416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.325497 (E_RNA) where: Base-Base interactions energy: -299.148 where: short stacking energy: -138.745 Base-Backbone interact. energy: 0.620 local terms energy: -142.797500 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -32.789 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: 475 Temperature: 1.200000 Total energy: -380.752790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.959667 (E_RNA) where: Base-Base interactions energy: -237.267 where: short stacking energy: -129.090 Base-Backbone interact. energy: 1.707 local terms energy: -145.399525 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -28.611 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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -386.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394755 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.894 local terms energy: -126.758186 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.217 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -306.475891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.554209 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.334 local terms energy: -101.799157 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -9.230 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -321.390680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.390680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.479268 (E_RNA) where: Base-Base interactions energy: -207.164 where: short stacking energy: -103.960 Base-Backbone interact. energy: 1.078 local terms energy: -115.393802 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -21.893 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: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -562.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154914 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -184.204 Base-Backbone interact. energy: -0.002 local terms energy: -198.655310 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -59.036 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -567.072909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143068 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.479 local terms energy: -167.047604 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -46.453 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: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -540.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418501 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.055 local terms energy: -175.738998 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.032 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: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -500.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310448 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -145.220 Base-Backbone interact. energy: -0.178 local terms energy: -167.416507 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -39.317 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -478.336980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.336980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.367739 (E_RNA) where: Base-Base interactions energy: -325.187 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.227 local terms energy: -152.954163 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -32.276 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -425.517661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.517661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.717715 (E_RNA) where: Base-Base interactions energy: -291.956 where: short stacking energy: -140.521 Base-Backbone interact. energy: 1.072 local terms energy: -134.833477 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -31.895 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -427.970495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.970495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.260108 (E_RNA) where: Base-Base interactions energy: -295.244 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.901 local terms energy: -132.114256 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -27.854 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: 476 Temperature: 1.250000 Total energy: -391.699068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.699068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.730128 (E_RNA) where: Base-Base interactions energy: -252.732 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.343 local terms energy: -138.654672 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -25.719 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -337.115563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.115563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.261661 (E_RNA) where: Base-Base interactions energy: -206.789 where: short stacking energy: -99.239 Base-Backbone interact. energy: 0.094 local terms energy: -130.566751 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -23.149 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -300.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.235237 (E_RNA) where: Base-Base interactions energy: -177.961 where: short stacking energy: -89.409 Base-Backbone interact. energy: 0.139 local terms energy: -123.413066 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -17.253 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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -548.927236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044130 (E_RNA) where: Base-Base interactions energy: -362.658 where: short stacking energy: -182.425 Base-Backbone interact. energy: -0.023 local terms energy: -186.363668 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -53.561 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: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -571.423124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.423124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439819 (E_RNA) where: Base-Base interactions energy: -391.352 where: short stacking energy: -168.047 Base-Backbone interact. energy: -1.014 local terms energy: -179.074250 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.493 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: 477 Temperature: 1.000000 Total energy: -532.579286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618560 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.083 local terms energy: -171.400483 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.420 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -520.974184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.974184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.046474 (E_RNA) where: Base-Base interactions energy: -354.219 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.376 local terms energy: -166.451686 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -44.120 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -505.212226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.212226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421580 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -159.108 Base-Backbone interact. energy: -1.012 local terms energy: -174.784204 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -44.071 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -436.588695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.588695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.660965 (E_RNA) where: Base-Base interactions energy: -285.453 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.448 local terms energy: -150.759985 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -35.532 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -430.711511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.306044 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.195 local terms energy: -134.181126 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.449 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -361.611012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.611012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680483 (E_RNA) where: Base-Base interactions energy: -243.743 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.647 local terms energy: -117.291427 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -25.505 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: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -357.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.356954 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.292 local terms energy: -129.861933 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -26.255 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -347.508696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.508696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.980398 (E_RNA) where: Base-Base interactions energy: -204.430 where: short stacking energy: -91.531 Base-Backbone interact. energy: 0.012 local terms energy: -143.562728 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -21.776 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -567.320768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571454 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -188.769 Base-Backbone interact. energy: -0.081 local terms energy: -194.000817 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -55.680 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: 478 Temperature: 0.950000 Total energy: -551.364094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.364094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.478231 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.331 local terms energy: -173.581486 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -52.741 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -519.795531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.795531 (E_RNA) where: Base-Base interactions energy: -348.289 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.610 local terms energy: -170.896560 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -540.146625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.182909 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.556 local terms energy: -172.699744 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.598 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -495.378136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463651 (E_RNA) where: Base-Base interactions energy: -325.962 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.927 local terms energy: -168.575512 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -40.763 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: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -456.094187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.094187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.248672 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.524 local terms energy: -155.835586 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -37.234 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -430.919603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.919603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.067679 (E_RNA) where: Base-Base interactions energy: -289.213 where: short stacking energy: -133.825 Base-Backbone interact. energy: -0.361 local terms energy: -141.494350 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -29.846 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -349.015310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.270575 (E_RNA) where: Base-Base interactions energy: -220.243 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.555 local terms energy: -128.472594 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -12.532 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -348.114680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.114680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.279982 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -118.375 Base-Backbone interact. energy: 1.239 local terms energy: -118.708247 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -19.701 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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -346.431648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.839615 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.676 local terms energy: -122.690347 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -23.557 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -563.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.160546 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.021 local terms energy: -189.453101 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -55.773 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -542.880000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082735 (E_RNA) where: Base-Base interactions energy: -363.129 where: short stacking energy: -162.462 Base-Backbone interact. energy: 0.424 local terms energy: -180.377986 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -43.428 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -539.462360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588399 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -170.367 Base-Backbone interact. energy: -1.199 local terms energy: -179.576722 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -46.817 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -518.647684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.707254 (E_RNA) where: Base-Base interactions energy: -334.640 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.134 local terms energy: -183.933890 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.350 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -502.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.546617 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.697 local terms energy: -161.234184 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.139 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -459.372142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.372142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.442597 (E_RNA) where: Base-Base interactions energy: -305.617 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.312 local terms energy: -153.512777 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.316 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: 479 Temperature: 1.200000 Total energy: -418.728545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.728545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.005837 (E_RNA) where: Base-Base interactions energy: -268.791 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.185 local terms energy: -150.030355 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -30.372 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -383.895944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.948378 (E_RNA) where: Base-Base interactions energy: -246.385 where: short stacking energy: -115.419 Base-Backbone interact. energy: 1.537 local terms energy: -139.101134 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -30.931 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -346.922132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.237519 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -110.710 Base-Backbone interact. energy: 0.041 local terms energy: -126.145030 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -23.603 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -305.504109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.546099 (E_RNA) where: Base-Base interactions energy: -185.748 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.170 local terms energy: -119.628442 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -25.021 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -558.747203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907995 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.116 local terms energy: -171.459394 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -46.496 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -558.053703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.102077 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -186.148 Base-Backbone interact. energy: -0.014 local terms energy: -189.550044 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -57.777 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -538.050339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055962 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.288 local terms energy: -183.588775 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.229 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -517.022751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128260 (E_RNA) where: Base-Base interactions energy: -358.245 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.021 local terms energy: -158.862679 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -44.790 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: 480 Temperature: 1.100000 Total energy: -475.698625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001507 (E_RNA) where: Base-Base interactions energy: -317.858 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.177 local terms energy: -157.966595 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.121 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -441.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.547388 (E_RNA) where: Base-Base interactions energy: -292.308 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.230 local terms energy: -149.009148 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.554 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -407.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553194 (E_RNA) where: Base-Base interactions energy: -268.753 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.226 local terms energy: -138.573547 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -32.916 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: 480 Temperature: 1.250000 Total energy: -366.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.743444 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.507 local terms energy: -129.100712 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -27.270 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -340.234515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.234515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251767 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.234 local terms energy: -117.175929 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -20.040 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -299.400418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.400418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.491808 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -76.423 Base-Backbone interact. energy: 0.183 local terms energy: -119.279015 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -10.502 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -565.680677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.680677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687988 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.354 local terms energy: -185.890342 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -50.636 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -540.215893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.216134 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.026 local terms energy: -176.829626 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -529.933765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984871 (E_RNA) where: Base-Base interactions energy: -366.924 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.150 local terms energy: -162.910982 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -46.779 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -493.141321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.141321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.183693 (E_RNA) where: Base-Base interactions energy: -332.859 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.077 local terms energy: -160.246813 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -44.748 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: 481 Temperature: 1.100000 Total energy: -458.610160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.610160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.790051 (E_RNA) where: Base-Base interactions energy: -308.008 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.365 local terms energy: -150.417438 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.469 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: 481 Temperature: 1.150000 Total energy: -447.068912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.068912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129708 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.749 local terms energy: -148.106963 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -35.646 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -428.685905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.685905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.877395 (E_RNA) where: Base-Base interactions energy: -284.489 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.196 local terms energy: -144.192324 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -42.349 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -343.095935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.402534 (E_RNA) where: Base-Base interactions energy: -218.413 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.153 local terms energy: -124.835783 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -26.720 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -367.542884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.542884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.831011 (E_RNA) where: Base-Base interactions energy: -228.987 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.928 local terms energy: -137.915850 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -26.517 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: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -304.234116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.234116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.554512 (E_RNA) where: Base-Base interactions energy: -185.844 where: short stacking energy: -93.981 Base-Backbone interact. energy: 1.029 local terms energy: -119.740243 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -22.537 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: 482 Temperature: 0.900000 Total energy: -558.069363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187402 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.126 local terms energy: -180.078015 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -50.489 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -541.517278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.678989 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.038 local terms energy: -182.728251 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.667 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -524.066160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.066160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149435 (E_RNA) where: Base-Base interactions energy: -355.385 where: short stacking energy: -159.659 Base-Backbone interact. energy: 0.153 local terms energy: -168.916929 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -43.426 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -511.673655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.673655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.814820 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.215 local terms energy: -168.465212 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -36.360 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -450.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261782 (E_RNA) where: Base-Base interactions energy: -294.056 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.898 local terms energy: -156.307871 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -42.167 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: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -440.799743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.799743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.865760 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.325 local terms energy: -149.357889 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.372 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -448.829357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.829357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958326 (E_RNA) where: Base-Base interactions energy: -301.006 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.639 local terms energy: -147.313104 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.184 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -365.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.432433 (E_RNA) where: Base-Base interactions energy: -221.593 where: short stacking energy: -108.852 Base-Backbone interact. energy: -1.320 local terms energy: -142.519561 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -27.156 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: 482 Temperature: 1.300000 Total energy: -310.074942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.074942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.425591 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -100.386 Base-Backbone interact. energy: 5.449 local terms energy: -115.755203 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -11.181 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -314.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.115053 (E_RNA) where: Base-Base interactions energy: -196.714 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.309 local terms energy: -118.091624 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -7.436 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: 483 Temperature: 0.900000 Total energy: -552.399292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.410031 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.988 local terms energy: -177.908430 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -50.242 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -545.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.166311 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -177.991 Base-Backbone interact. energy: -0.926 local terms energy: -194.854167 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -54.720 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: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -513.621310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714759 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.338 local terms energy: -170.677331 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.989 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -517.515931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.515931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.750950 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.328 local terms energy: -167.377165 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -41.057 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -469.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.855050 (E_RNA) where: Base-Base interactions energy: -310.850 where: short stacking energy: -153.201 Base-Backbone interact. energy: -1.240 local terms energy: -157.764983 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -42.729 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: 483 Temperature: 1.150000 Total energy: -446.668716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.761515 (E_RNA) where: Base-Base interactions energy: -297.166 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.194 local terms energy: -149.401204 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -37.627 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -435.013590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.013590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.160015 (E_RNA) where: Base-Base interactions energy: -283.778 where: short stacking energy: -133.280 Base-Backbone interact. energy: -0.921 local terms energy: -150.460743 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -31.603 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -386.247443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416376 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.873 local terms energy: -136.302055 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -33.724 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -321.532073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.532073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.657660 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -90.195 Base-Backbone interact. energy: -1.196 local terms energy: -122.317714 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -12.069 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -313.281335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.380076 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -81.895 Base-Backbone interact. energy: -1.403 local terms energy: -117.623377 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -13.597 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: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -536.429390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.429390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.452106 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.048 local terms energy: -172.586923 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -55.071 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -542.161842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.365192 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.340 local terms energy: -167.423733 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -46.381 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -541.993961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110367 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.068 local terms energy: -170.449681 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -44.183 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: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -506.856236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905338 (E_RNA) where: Base-Base interactions energy: -359.611 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.239 local terms energy: -147.055072 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -43.647 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: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -471.921309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.921309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.138379 (E_RNA) where: Base-Base interactions energy: -311.822 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.863 local terms energy: -159.454137 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.814 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -445.271026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.271026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.308797 (E_RNA) where: Base-Base interactions energy: -302.943 where: short stacking energy: -138.416 Base-Backbone interact. energy: -1.802 local terms energy: -140.564103 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -35.730 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: 484 Temperature: 1.200000 Total energy: -418.698172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.698172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.743569 (E_RNA) where: Base-Base interactions energy: -275.702 where: short stacking energy: -139.782 Base-Backbone interact. energy: -0.127 local terms energy: -142.914401 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.991 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -421.348031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.348031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.438016 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -137.983 Base-Backbone interact. energy: -0.183 local terms energy: -139.437643 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -35.632 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: 484 Temperature: 1.300000 Total energy: -307.005457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059351 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.302 local terms energy: -116.914705 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -23.922 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: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -301.585098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.637707 (E_RNA) where: Base-Base interactions energy: -189.222 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.581 local terms energy: -111.834596 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -14.743 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: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -545.865755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931954 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -179.159 Base-Backbone interact. energy: -0.016 local terms energy: -190.454292 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -56.525 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -550.085144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159014 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -175.436 Base-Backbone interact. energy: 0.346 local terms energy: -175.055473 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.632 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -538.565889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.565889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.736092 (E_RNA) where: Base-Base interactions energy: -359.931 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.705 local terms energy: -178.100266 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -44.056 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -509.421053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.421053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480060 (E_RNA) where: Base-Base interactions energy: -338.259 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.686 local terms energy: -170.535243 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -41.330 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -460.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.771178 (E_RNA) where: Base-Base interactions energy: -302.022 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.871 local terms energy: -157.878479 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -42.826 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -438.874668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896125 (E_RNA) where: Base-Base interactions energy: -289.043 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.285 local terms energy: -149.568230 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.504 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -398.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.940529 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.282 local terms energy: -141.426536 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -29.814 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -421.950982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.950982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.951188 (E_RNA) where: Base-Base interactions energy: -284.176 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.230 local terms energy: -137.545113 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -301.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.318771 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.392 local terms energy: -110.754511 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -18.571 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -309.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249142 (E_RNA) where: Base-Base interactions energy: -193.292 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.360 local terms energy: -115.597628 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -15.632 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: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -556.254151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324484 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -182.960 Base-Backbone interact. energy: -1.071 local terms energy: -184.420956 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -54.647 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -553.512552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583907 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.259 local terms energy: -188.011384 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -49.643 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -546.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.484333 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.595 local terms energy: -177.405662 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -40.734 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -496.572214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.572214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647699 (E_RNA) where: Base-Base interactions energy: -330.200 where: short stacking energy: -155.879 Base-Backbone interact. energy: 0.711 local terms energy: -167.158208 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -42.214 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -463.876978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.937568 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.224 local terms energy: -156.191219 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -41.996 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: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -461.662232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.662232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731893 (E_RNA) where: Base-Base interactions energy: -301.702 where: short stacking energy: -153.107 Base-Backbone interact. energy: 0.033 local terms energy: -160.063737 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -40.855 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: 486 Temperature: 1.200000 Total energy: -420.828659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.828659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.835199 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -139.229 Base-Backbone interact. energy: -0.092 local terms energy: -125.621561 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -31.212 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -361.960078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.026207 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.506 local terms energy: -115.486831 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -17.711 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: 486 Temperature: 1.300000 Total energy: -369.732699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.797416 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.323 local terms energy: -133.069699 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -24.031 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -306.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.643003 (E_RNA) where: Base-Base interactions energy: -186.967 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.543 local terms energy: -119.132384 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -14.430 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -552.933986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968192 (E_RNA) where: Base-Base interactions energy: -363.206 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.216 local terms energy: -189.545996 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -52.494 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -550.563981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637376 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.511 local terms energy: -173.304567 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -51.305 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -523.473215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628918 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.851 local terms energy: -175.154484 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -44.444 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: 487 Temperature: 1.050000 Total energy: -508.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231395 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.697 local terms energy: -182.963853 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.305 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -461.964730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.964730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966494 (E_RNA) where: Base-Base interactions energy: -300.307 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.197 local terms energy: -161.462340 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -33.208 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -422.140376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.140376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.252864 (E_RNA) where: Base-Base interactions energy: -268.744 where: short stacking energy: -133.020 Base-Backbone interact. energy: -0.381 local terms energy: -153.127597 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.328 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: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -471.347357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422328 (E_RNA) where: Base-Base interactions energy: -314.877 where: short stacking energy: -141.276 Base-Backbone interact. energy: -0.538 local terms energy: -156.006937 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -37.268 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -381.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.015168 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -103.778 Base-Backbone interact. energy: -1.427 local terms energy: -137.667875 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -23.085 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -348.541641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.541641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968763 (E_RNA) where: Base-Base interactions energy: -231.657 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.672 local terms energy: -116.640146 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.427 (S_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: 487 Temperature: 1.350000 Total energy: -305.539886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.703216 (E_RNA) where: Base-Base interactions energy: -176.676 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.038 local terms energy: -128.989143 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -18.109 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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -547.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402188 (E_RNA) where: Base-Base interactions energy: -367.901 where: short stacking energy: -191.452 Base-Backbone interact. energy: -0.112 local terms energy: -179.389506 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -47.602 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: 488 Temperature: 0.950000 Total energy: -545.669163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.669163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.691634 (E_RNA) where: Base-Base interactions energy: -375.230 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.091 local terms energy: -170.370823 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -46.982 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -532.010593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.010593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.022280 (E_RNA) where: Base-Base interactions energy: -346.681 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.317 local terms energy: -185.024233 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -53.821 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -532.324360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.324360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.435940 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -153.020 Base-Backbone interact. energy: 0.138 local terms energy: -162.778970 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -42.901 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: 488 Temperature: 1.100000 Total energy: -478.186393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.229415 (E_RNA) where: Base-Base interactions energy: -318.946 where: short stacking energy: -150.987 Base-Backbone interact. energy: 1.228 local terms energy: -160.511250 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -38.288 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: 488 Temperature: 1.150000 Total energy: -438.287966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.287966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.339542 (E_RNA) where: Base-Base interactions energy: -287.936 where: short stacking energy: -128.376 Base-Backbone interact. energy: 0.723 local terms energy: -151.125991 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -30.869 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -480.421659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460554 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -161.576 Base-Backbone interact. energy: 1.240 local terms energy: -166.110494 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -45.920 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -416.630705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.630705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.650707 (E_RNA) where: Base-Base interactions energy: -265.743 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.203 local terms energy: -150.704600 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.671 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -337.708461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.770199 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.420 local terms energy: -129.572396 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -16.866 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -294.638537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.638537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123756 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.538 local terms energy: -112.310921 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -14.143 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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -547.670910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888811 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.053 local terms energy: -190.016626 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -52.299 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -547.526552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.689733 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.163 local terms energy: -179.836252 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -51.576 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -512.640826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.640826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679828 (E_RNA) where: Base-Base interactions energy: -341.005 where: short stacking energy: -167.052 Base-Backbone interact. energy: 0.834 local terms energy: -172.508305 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -47.125 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: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -516.929862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012066 (E_RNA) where: Base-Base interactions energy: -346.278 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.887 local terms energy: -169.847486 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.627 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: 489 Temperature: 1.100000 Total energy: -498.007035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.007035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159570 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.773 local terms energy: -140.136665 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -40.216 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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -476.660044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.660044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725769 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.116 local terms energy: -166.359001 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -41.425 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -415.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.146717 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.773 local terms energy: -140.223349 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -31.354 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -357.546125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.181884 (E_RNA) where: Base-Base interactions energy: -220.398 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.522 local terms energy: -137.261790 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -25.980 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: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -340.978865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.978865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155821 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -94.570 Base-Backbone interact. energy: 0.349 local terms energy: -137.026311 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -24.601 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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -304.656583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.656583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.718983 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.177 local terms energy: -106.705263 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -15.285 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: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -547.517266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579913 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.286 local terms energy: -172.052618 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.240 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -535.887527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017986 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.052 local terms energy: -179.567586 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.343 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: 490 Temperature: 1.000000 Total energy: -534.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.093768 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -169.650 Base-Backbone interact. energy: -2.090 local terms energy: -186.110944 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -52.560 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -501.868913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.868913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082393 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.403 local terms energy: -162.351662 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -45.153 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -475.647979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728742 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.094 local terms energy: -170.635348 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.537 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -503.166521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329611 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -154.825 Base-Backbone interact. energy: -1.721 local terms energy: -150.143774 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -41.871 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -385.492370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.492370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506337 (E_RNA) where: Base-Base interactions energy: -234.580 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.317 local terms energy: -150.609111 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -28.377 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -360.537346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.537346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.859720 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.421 local terms energy: -134.320213 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -25.544 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -352.804458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.804458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.804458 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.178 local terms energy: -124.717560 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -304.371313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.465992 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -81.367 Base-Backbone interact. energy: 1.216 local terms energy: -118.513405 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -12.114 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -555.209753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210185 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.683 local terms energy: -180.140815 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -532.196497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416307 (E_RNA) where: Base-Base interactions energy: -355.588 where: short stacking energy: -185.792 Base-Backbone interact. energy: -0.292 local terms energy: -176.537098 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -51.521 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -536.261965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277913 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.142 local terms energy: -188.691325 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -56.132 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -490.649949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654687 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.165 local terms energy: -154.445089 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.130 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: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -495.870158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923769 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.689 local terms energy: -161.213677 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.079 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -500.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547697 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -164.583 Base-Backbone interact. energy: 0.662 local terms energy: -154.861082 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.112 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -382.992408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.992408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.040285 (E_RNA) where: Base-Base interactions energy: -257.952 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.585 local terms energy: -124.503587 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -29.502 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: 491 Temperature: 1.250000 Total energy: -345.651495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.651495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.918481 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.296 local terms energy: -125.156751 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -24.643 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -290.946752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.946752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.324338 (E_RNA) where: Base-Base interactions energy: -183.121 where: short stacking energy: -90.264 Base-Backbone interact. energy: 0.858 local terms energy: -109.061025 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -11.928 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -326.968119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.968119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.174752 (E_RNA) where: Base-Base interactions energy: -208.502 where: short stacking energy: -90.486 Base-Backbone interact. energy: -1.037 local terms energy: -117.635777 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -20.327 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -556.677162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677162 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.182 local terms energy: -178.243746 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.607 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -535.673473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.673473 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.278 local terms energy: -176.549075 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -526.714994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.714994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769301 (E_RNA) where: Base-Base interactions energy: -348.842 where: short stacking energy: -169.522 Base-Backbone interact. energy: 0.951 local terms energy: -178.878174 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.539 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -497.237623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253082 (E_RNA) where: Base-Base interactions energy: -326.186 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.104 local terms energy: -170.962816 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -46.985 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -492.426146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.426146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.438571 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -156.295 Base-Backbone interact. energy: 0.370 local terms energy: -148.009647 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -43.419 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: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -471.740018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.740018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.746839 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -140.554 Base-Backbone interact. energy: 0.174 local terms energy: -156.222688 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.163 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -362.175309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.175309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.188811 (E_RNA) where: Base-Base interactions energy: -234.042 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.166 local terms energy: -127.981263 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -24.658 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: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -365.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.949825 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.383 local terms energy: -116.432576 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -27.284 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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -338.391091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.391091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391091 (E_RNA) where: Base-Base interactions energy: -223.629 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.384 local terms energy: -114.378180 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -298.459440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.502687 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -89.762 Base-Backbone interact. energy: 1.342 local terms energy: -108.821875 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -13.738 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -553.502170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731739 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.140 local terms energy: -180.394360 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -49.575 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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -516.924048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077410 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -166.479 Base-Backbone interact. energy: -1.064 local terms energy: -175.850149 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -45.835 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -540.778005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.778005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845396 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.064 local terms energy: -177.282878 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.196 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: 493 Temperature: 1.050000 Total energy: -502.386037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.386037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.572015 (E_RNA) where: Base-Base interactions energy: -331.604 where: short stacking energy: -158.542 Base-Backbone interact. energy: 0.060 local terms energy: -171.027515 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -43.483 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -478.861070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.861070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.925775 (E_RNA) where: Base-Base interactions energy: -318.769 where: short stacking energy: -150.788 Base-Backbone interact. energy: 1.427 local terms energy: -161.583955 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -46.556 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -470.537306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.653241 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -138.062 Base-Backbone interact. energy: 1.085 local terms energy: -152.499393 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -35.589 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -371.738780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.772082 (E_RNA) where: Base-Base interactions energy: -243.135 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.826 local terms energy: -127.811384 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -23.485 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: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -394.255588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.363382 (E_RNA) where: Base-Base interactions energy: -254.171 where: short stacking energy: -109.004 Base-Backbone interact. energy: 4.862 local terms energy: -145.054264 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -30.296 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: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -349.950690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.950690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.315243 (E_RNA) where: Base-Base interactions energy: -232.835 where: short stacking energy: -105.291 Base-Backbone interact. energy: 1.664 local terms energy: -119.144232 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.867 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -295.974491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.042864 (E_RNA) where: Base-Base interactions energy: -189.210 where: short stacking energy: -89.055 Base-Backbone interact. energy: 0.012 local terms energy: -106.845234 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -20.092 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: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -557.673008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.732885 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.797 local terms energy: -178.251501 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.656 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: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -526.902766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977041 (E_RNA) where: Base-Base interactions energy: -347.159 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.081 local terms energy: -179.736384 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -51.194 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -523.288445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.288445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357294 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.335 local terms energy: -172.987177 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.878 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -507.112889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144115 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.119 local terms energy: -169.459041 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -43.079 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: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -487.158644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.193330 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -146.939 Base-Backbone interact. energy: 2.880 local terms energy: -155.708410 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.955 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -502.895001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.576718 (E_RNA) where: Base-Base interactions energy: -338.363 where: short stacking energy: -154.862 Base-Backbone interact. energy: 2.389 local terms energy: -167.601995 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.682 (S_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: 494 Temperature: 1.200000 Total energy: -407.397721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.397721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.461422 (E_RNA) where: Base-Base interactions energy: -273.462 where: short stacking energy: -131.104 Base-Backbone interact. energy: 0.502 local terms energy: -134.501499 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -34.161 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -331.015870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.015870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.025638 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.263 local terms energy: -122.777099 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -18.226 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -345.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.854211 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -103.889 Base-Backbone interact. energy: 0.750 local terms energy: -119.455244 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -18.456 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: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -298.489773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.519761 (E_RNA) where: Base-Base interactions energy: -201.015 where: short stacking energy: -85.352 Base-Backbone interact. energy: 0.742 local terms energy: -98.247149 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -6.905 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -563.576156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595199 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -176.321 Base-Backbone interact. energy: -0.654 local terms energy: -178.687019 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.378 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: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -529.437489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.437489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.513829 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -175.055 Base-Backbone interact. energy: 0.280 local terms energy: -179.501339 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.966 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -513.184685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263690 (E_RNA) where: Base-Base interactions energy: -356.639 where: short stacking energy: -167.663 Base-Backbone interact. energy: 0.107 local terms energy: -156.731317 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -41.542 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -528.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924970 (E_RNA) where: Base-Base interactions energy: -354.638 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.008 local terms energy: -174.278964 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.993 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: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -485.568268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.568268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596168 (E_RNA) where: Base-Base interactions energy: -329.522 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.157 local terms energy: -155.917166 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -42.217 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -427.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.363083 (E_RNA) where: Base-Base interactions energy: -275.094 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.675 local terms energy: -151.593614 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -37.305 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: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -477.350387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.350387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.458857 (E_RNA) where: Base-Base interactions energy: -323.242 where: short stacking energy: -148.818 Base-Backbone interact. energy: 1.301 local terms energy: -155.517653 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -45.371 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -349.380055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.380055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576859 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.183 local terms energy: -133.103361 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -21.435 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -325.188207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.188207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366324 (E_RNA) where: Base-Base interactions energy: -197.282 where: short stacking energy: -102.353 Base-Backbone interact. energy: 2.574 local terms energy: -130.658414 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -22.076 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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -291.254803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.254803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.366762 (E_RNA) where: Base-Base interactions energy: -190.504 where: short stacking energy: -90.781 Base-Backbone interact. energy: -1.209 local terms energy: -99.654068 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -4.689 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -552.999288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082611 (E_RNA) where: Base-Base interactions energy: -367.164 where: short stacking energy: -177.708 Base-Backbone interact. energy: -2.402 local terms energy: -183.516919 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.101 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -529.802615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853236 (E_RNA) where: Base-Base interactions energy: -358.614 where: short stacking energy: -179.621 Base-Backbone interact. energy: -0.019 local terms energy: -171.219662 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.957 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: 496 Temperature: 1.000000 Total energy: -522.575853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634215 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.657 local terms energy: -175.417278 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -49.906 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -502.677982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757106 (E_RNA) where: Base-Base interactions energy: -340.194 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.411 local terms energy: -162.152944 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -43.802 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -505.910217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.910217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910217 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.866 local terms energy: -154.909371 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -420.604138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.604138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.670879 (E_RNA) where: Base-Base interactions energy: -275.277 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.889 local terms energy: -144.504940 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -29.334 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -500.385146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387683 (E_RNA) where: Base-Base interactions energy: -339.858 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.663 local terms energy: -159.867025 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.476 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: 496 Temperature: 1.250000 Total energy: -401.975905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060114 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.341 local terms energy: -125.654379 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -33.672 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: 496 Temperature: 1.300000 Total energy: -320.193749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.193749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.346465 (E_RNA) where: Base-Base interactions energy: -198.877 where: short stacking energy: -96.374 Base-Backbone interact. energy: 1.786 local terms energy: -123.255291 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -19.088 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -305.312595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.312595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346622 (E_RNA) where: Base-Base interactions energy: -198.746 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.387 local terms energy: -106.213076 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -12.918 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -556.380117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477756 (E_RNA) where: Base-Base interactions energy: -375.595 where: short stacking energy: -187.179 Base-Backbone interact. energy: -1.669 local terms energy: -179.214239 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.727 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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -539.183439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242182 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.157 local terms energy: -179.516111 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -54.081 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: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -528.468164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.468164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.468164 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.204 local terms energy: -170.303311 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -513.124673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159793 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.332 local terms energy: -161.161806 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.351 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -481.124463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.293866 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.307 local terms energy: -156.134481 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -38.189 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -513.671180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841180 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.081 local terms energy: -161.774577 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -46.445 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -465.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.551204 (E_RNA) where: Base-Base interactions energy: -329.005 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.455 local terms energy: -136.091397 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -39.213 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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -328.271783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.271783 (E_RNA) where: Base-Base interactions energy: -213.070 where: short stacking energy: -110.622 Base-Backbone interact. energy: 1.289 local terms energy: -116.491190 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -337.239811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.239811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.493416 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -106.015 Base-Backbone interact. energy: -0.052 local terms energy: -139.878206 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -24.852 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: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -318.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.835947 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.475 local terms energy: -110.825128 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -24.023 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: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -546.455723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612880 (E_RNA) where: Base-Base interactions energy: -355.747 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.329 local terms energy: -190.536231 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -46.037 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -528.875438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.932788 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -165.926 Base-Backbone interact. energy: 0.553 local terms energy: -185.071493 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -49.839 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: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -519.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.481627 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -153.011 Base-Backbone interact. energy: 0.137 local terms energy: -176.266638 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -44.321 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: 498 Temperature: 1.050000 Total energy: -519.029902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.029902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.390383 (E_RNA) where: Base-Base interactions energy: -348.617 where: short stacking energy: -154.840 Base-Backbone interact. energy: 0.738 local terms energy: -171.512138 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -42.847 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: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -489.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912788 (E_RNA) where: Base-Base interactions energy: -328.078 where: short stacking energy: -159.349 Base-Backbone interact. energy: 0.030 local terms energy: -161.864407 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -43.660 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -462.867062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934832 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.445 local terms energy: -153.378800 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.787 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: 498 Temperature: 1.200000 Total energy: -343.827208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.827208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920503 (E_RNA) where: Base-Base interactions energy: -226.901 where: short stacking energy: -115.228 Base-Backbone interact. energy: 0.482 local terms energy: -117.501200 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -16.231 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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -399.666240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.666240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.782281 (E_RNA) where: Base-Base interactions energy: -258.214 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.786 local terms energy: -140.781586 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -30.371 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -311.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827856 (E_RNA) where: Base-Base interactions energy: -188.502 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.526 local terms energy: -122.800264 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -18.343 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -323.435691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.438980 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.528 local terms energy: -134.343799 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -17.267 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: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -557.590479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608628 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -174.893 Base-Backbone interact. energy: -1.271 local terms energy: -178.078723 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -45.342 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: 499 Temperature: 0.950000 Total energy: -535.701939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730661 (E_RNA) where: Base-Base interactions energy: -355.476 where: short stacking energy: -176.872 Base-Backbone interact. energy: 0.351 local terms energy: -180.606485 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -50.383 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: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -528.310376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545446 (E_RNA) where: Base-Base interactions energy: -353.302 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.155 local terms energy: -175.088536 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -52.902 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -519.890916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944932 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.158 local terms energy: -171.514283 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.947 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: 499 Temperature: 1.100000 Total energy: -475.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.173928 (E_RNA) where: Base-Base interactions energy: -321.378 where: short stacking energy: -149.638 Base-Backbone interact. energy: 0.005 local terms energy: -154.801573 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -41.590 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: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -480.389488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453599 (E_RNA) where: Base-Base interactions energy: -323.554 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.922 local terms energy: -155.977384 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.056 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: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -358.178413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.178413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.269965 (E_RNA) where: Base-Base interactions energy: -228.375 where: short stacking energy: -115.256 Base-Backbone interact. energy: -1.166 local terms energy: -128.729045 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -22.053 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -423.349522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.349522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.533263 (E_RNA) where: Base-Base interactions energy: -289.542 where: short stacking energy: -128.827 Base-Backbone interact. energy: -1.193 local terms energy: -132.798300 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.934 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: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -302.149315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.149315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.244072 (E_RNA) where: Base-Base interactions energy: -181.603 where: short stacking energy: -82.517 Base-Backbone interact. energy: 1.021 local terms energy: -121.662466 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -18.547 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: 499 Temperature: 1.350000 Total energy: -308.237958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.237958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.299787 (E_RNA) where: Base-Base interactions energy: -186.112 where: short stacking energy: -87.127 Base-Backbone interact. energy: -2.000 local terms energy: -120.188076 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -11.752 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -551.815762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.815762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888964 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.020 local terms energy: -174.467840 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -49.631 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: 500 Temperature: 0.950000 Total energy: -533.357455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.357455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408692 (E_RNA) where: Base-Base interactions energy: -357.157 where: short stacking energy: -178.283 Base-Backbone interact. energy: -0.488 local terms energy: -175.763197 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.644 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: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -524.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.206863 (E_RNA) where: Base-Base interactions energy: -340.460 where: short stacking energy: -159.131 Base-Backbone interact. energy: 0.382 local terms energy: -184.128867 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.863 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: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -497.999788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.109589 (E_RNA) where: Base-Base interactions energy: -331.310 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.942 local terms energy: -165.857439 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.693 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -483.871372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205287 (E_RNA) where: Base-Base interactions energy: -312.697 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.331 local terms energy: -171.177108 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -49.535 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -446.655997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.655997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.678526 (E_RNA) where: Base-Base interactions energy: -293.263 where: short stacking energy: -136.459 Base-Backbone interact. energy: 0.873 local terms energy: -154.288165 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -34.801 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -449.478893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.478893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.637472 (E_RNA) where: Base-Base interactions energy: -296.058 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.331 local terms energy: -153.248414 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -32.368 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -372.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.048117 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -125.371 Base-Backbone interact. energy: 1.951 local terms energy: -127.115193 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -28.677 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -341.184246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.285551 (E_RNA) where: Base-Base interactions energy: -212.216 where: short stacking energy: -108.008 Base-Backbone interact. energy: 0.019 local terms energy: -129.088745 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -25.568 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: 500 Temperature: 1.350000 Total energy: -310.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.887289 (E_RNA) where: Base-Base interactions energy: -186.467 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.278 local terms energy: -124.142632 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -20.366 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: 501 Temperature: 0.900000 Total energy: -561.109423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109423 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.922 local terms energy: -185.227245 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -535.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168084 (E_RNA) where: Base-Base interactions energy: -367.671 where: short stacking energy: -165.595 Base-Backbone interact. energy: 0.589 local terms energy: -168.087005 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.098 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: 501 Temperature: 1.000000 Total energy: -526.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.532827 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.187 local terms energy: -176.296915 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -47.046 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -515.456475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461749 (E_RNA) where: Base-Base interactions energy: -336.504 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.173 local terms energy: -178.784228 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.846 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -487.348833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.348833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.386407 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.085 local terms energy: -160.543326 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.878 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -450.458016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.458016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.591495 (E_RNA) where: Base-Base interactions energy: -301.052 where: short stacking energy: -148.448 Base-Backbone interact. energy: -1.937 local terms energy: -147.602278 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -36.830 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -432.918342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.918342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.967637 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.442 local terms energy: -146.313193 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -37.556 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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -366.443307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.216566 (E_RNA) where: Base-Base interactions energy: -225.278 where: short stacking energy: -111.452 Base-Backbone interact. energy: -0.172 local terms energy: -141.766568 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -21.924 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: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -314.950308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.950308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.153419 (E_RNA) where: Base-Base interactions energy: -188.074 where: short stacking energy: -95.987 Base-Backbone interact. energy: 0.392 local terms energy: -127.471433 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.180 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: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -317.072532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.072532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.218757 (E_RNA) where: Base-Base interactions energy: -203.006 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.298 local terms energy: -113.915704 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -18.873 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32485491 moves confirmed later: 37451538 all moves confirmed: 69937029 percent of confirmed moves: 8.742129 current total energy: -503.240087 recalc. total energy: -503.240087 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28998023 moves confirmed later: 32720188 all moves confirmed: 61718211 percent of confirmed moves: 7.714776 current total energy: -513.877253 recalc. total energy: -513.877253 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 37294969 moves confirmed later: 43824546 all moves confirmed: 81119515 percent of confirmed moves: 10.139939 current total energy: -457.035895 recalc. total energy: -457.035895 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32404400 moves confirmed later: 37284479 all moves confirmed: 69688879 percent of confirmed moves: 8.711110 current total energy: -454.903979 recalc. total energy: -454.903979 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 39772258 moves confirmed later: 47220195 all moves confirmed: 86992453 percent of confirmed moves: 10.874057 current total energy: -435.034899 recalc. total energy: -435.034899 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 26221801 moves confirmed later: 28949513 all moves confirmed: 55171314 percent of confirmed moves: 6.896414 current total energy: -374.940843 recalc. total energy: -374.940843 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 33377984 moves confirmed later: 38576837 all moves confirmed: 71954821 percent of confirmed moves: 8.994353 current total energy: -373.169325 recalc. total energy: -373.169325 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 36754522 moves confirmed later: 43176427 all moves confirmed: 79930949 percent of confirmed moves: 9.991369 current total energy: -295.928549 recalc. total energy: -295.928549 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40280922 moves confirmed later: 47929297 all moves confirmed: 88210219 percent of confirmed moves: 11.026277 current total energy: -301.223998 recalc. total energy: -301.223998 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 36515803 moves confirmed later: 42833079 all moves confirmed: 79348882 percent of confirmed moves: 9.918610 current total energy: -246.162752 recalc. total energy: -246.162752 out arg RESULTS//1/RNA_50nt_3D-2ed7e791_01 Time of doing 8000000 iterations: 6289.620 seconds